⬤ Hydrogen (H): white
⬤ Carbon (C): gray
⬤ Oxygen (O): red
⬤ Phosphorus (P): orange
⬤ Nitrogen (N): blue
⬤ Selenium (Se): gold
⬤ Sulfur (S): yellow
Summary
| Full name | 5' (3' -dephosphomalonyl-CoA) |
| Short name | malonyl-CoApN |
| MODOMICS code new | 2000004255N |
| MODOMICS code | 4255N |
| Nature of the modified residue | Natural |
| RNAMods code | ♥ |
| Residue unique ID | 151 |
| Found in RNA | Yes |
Chemical information
| Sum formula | C29H42N7O22P3S |
| Type of moiety | nucleotide |
| Degeneracy | unspecified residue |
| SMILES | CC(C)(COP([O-])(OP([O-])(OC[C@H]1O[C@@H]([n]2cnc3c(N)ncnc23)[C@H](O)[C@@H]1OP([O-])(OC[C@H]1O[C@@H]%91[C@H](O)[C@@H]1O)=O)=O)=O)C(O)C(NCCC(NCCSC(CC(O)=O)=O)=O)=O.[*]%91 |
| logP | 0.2572 |
| TPSA | 502.84 |
| Number of atoms | 63 |
| Number of Hydrogen Bond Acceptors 1 (HBA1) | 27 |
| Number of Hydrogen Bond Acceptors 2 (HBA2) | 30 |
| Number of Hydrogen Bond Donors (HBD) | 8 |
| PDB no exac match , link to the most similar ligand | MC0 |
| HMDB (Human Metabolome Database) no exact match, link to the most similar ligand | None |
| InChI | |
| InChIKey |
* Chemical properties calculated with Open Babel - O'Boyle et al. Open Babel: An open chemical toolbox. J Cheminform 3, 33 (2011) (link)
Download Structures
| 2D | .png .mol .mol2 .sdf .pdb .smi |
| 3D | .mol .mol2 .sdf .pdb |
Tautomers
| Tautomers SMILES |
CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #0
CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #1 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(CC(=O)O)=O)=O)=O tautomer #2 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(CC(=O)O)=O)=O)=O tautomer #3 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #4 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #5 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(=CC(=O)O)O)=O)=O tautomer #6 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(=CC(=O)O)O)=O)=O tautomer #7 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #8 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #9 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(CC(=O)O)=O)O)=O tautomer #10 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(CC(=O)O)=O)O)=O tautomer #11 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #12 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #13 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(CC(=O)O)=O)=O)=O tautomer #14 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(CC(=O)O)=O)=O)=O tautomer #15 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #16 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #17 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(C=C(O)O)=O)=O)=O tautomer #18 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(C=C(O)O)=O)=O)=O tautomer #19 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #20 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #21 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(=CC(=O)O)O)O)=O tautomer #22 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(=CC(=O)O)O)O)=O tautomer #23 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #24 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #25 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #26 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #27 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #28 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #29 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(CC(=O)O)=O)O)=O tautomer #30 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(CC(=O)O)=O)O)=O tautomer #31 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #32 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #33 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(=CC(=O)O)O)=O)=O tautomer #34 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(=CC(=O)O)O)=O)=O tautomer #35 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #36 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(CC(=O)O)=O)=O)=O tautomer #37 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #38 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #39 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(CC(=O)O)=O)O)=O tautomer #40 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(CC(=O)O)=O)O)=O tautomer #41 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #42 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #43 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(C=C(O)O)=O)O)=O tautomer #44 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(C=C(O)O)=O)O)=O tautomer #45 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #46 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #47 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #48 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #49 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #50 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #51 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(=CC(=O)O)O)O)=O tautomer #52 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(=CC(=O)O)O)O)=O tautomer #53 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #54 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #55 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #56 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #57 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #58 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #59 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(C=C(O)O)=O)=O)=O tautomer #60 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(C=C(O)O)=O)=O)=O tautomer #61 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #62 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(=CC(=O)O)O)=O)=O tautomer #63 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #64 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #65 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(=CC(=O)O)O)O)=O tautomer #66 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(=CC(=O)O)O)O)=O tautomer #67 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #68 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #69 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #70 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #71 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #72 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #73 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(CC(=O)O)=O)O)=O tautomer #74 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(CC(=O)O)=O)O)=O tautomer #75 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #76 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(CC(=O)O)=O)O)=O tautomer #77 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #78 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #79 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #80 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #81 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #82 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #83 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(C=C(O)O)=O)O)=O tautomer #84 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(C=C(O)O)=O)O)=O tautomer #85 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #86 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #87 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #88 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #89 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #90 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #91 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #92 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #93 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #94 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(NCCSC(C=C(O)O)=O)=O)=O tautomer #95 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #96 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #97 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(C=C(O)O)=O)O)=O tautomer #98 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(C=C(O)O)=O)O)=O tautomer #99 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #100 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #101 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #102 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #103 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #104 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #105 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(=CC(=O)O)O)O)=O tautomer #106 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(=CC(=O)O)O)O)=O tautomer #107 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #108 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(=CC(=O)O)O)O)=O tautomer #109 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #110 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(CC(=O)O)=O)=O)O tautomer #111 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #112 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(CC(=O)O)=O)O)=O tautomer #113 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #114 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #115 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #116 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #117 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #118 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #119 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #120 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #121 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #122 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #123 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #124 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #125 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #126 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #127 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #128 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #129 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #130 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #131 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(C=C(O)O)=O)O)=O tautomer #132 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(C=C(O)O)=O)O)=O tautomer #133 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #134 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCC=C(NCCSC(C=C(O)O)=O)O)=O tautomer #135 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #136 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(=CC(=O)O)O)=O)O tautomer #137 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #138 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(=CC(=O)O)O)O)=O tautomer #139 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #140 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #141 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #142 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #143 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #144 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #145 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #146 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #147 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #148 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(CC(=O)O)=O)O)O tautomer #149 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #150 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #151 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #152 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #153 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #154 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(NCCSC(C=C(O)O)=O)=O)O tautomer #155 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(=O)C(NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #156 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(NCCC(=NCCSC(C=C(O)O)=O)O)=O tautomer #157 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #158 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #159 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #160 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #161 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #162 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #163 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #164 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #165 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #166 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(=CC(=O)O)O)O)O tautomer #167 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #168 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(CC(=O)O)=O)O)O tautomer #169 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #170 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #171 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #172 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)nc[nH]c23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #173 CC(C)(COP([O-])(OP([O-])(OCC1OC(n2cnc3c(=N)[nH]cnc23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #174 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCC=C(NCCSC(C=C(O)O)=O)O)O tautomer #175 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #176 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(=CC(=O)O)O)O)O tautomer #177 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)=C(NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #178 CC(C)(COP([O-])(OP([O-])(OCC1OC(N2C=NC3C(=N)N=CN=C23)C(O)C1OP([O-])(OCC4OC(C(O)C4O)*)=O)=O)=O)C(O)C(=NCCC(=NCCSC(C=C(O)O)=O)O)O tautomer #179 |
| Tautomer image | Show Image |
Predicted CYP Metabolic Sites
| CYP3A4 | CYP2D6 | CYP2C9 |
|---|---|---|
|
|
|
* CYP Metabolic sites predicted with SMARTCyp. SMARTCyp is a method for prediction of which sites in a molecule that are most liable to metabolism by Cytochrome P450. It has been shown to be applicable to metabolism by the isoforms 1A2, 2A6, 2B6, 2C8, 2C19, 2E1, and 3A4 (CYP3A4), and specific models for the isoform 2C9 (CYP2C9) and isoform 2D6 (CYP2D6). CYP3A4, CYP2D6, and CYP2C9 are the three of the most important enzymes in drug metabolism since they are involved in the metabolism of more than half of the drugs used today. The three top-ranked atoms are highlighted. See: SmartCYP and SmartCYP - background; Patrik Rydberg, David E. Gloriam, Lars Olsen, The SMARTCyp cytochrome P450 metabolism prediction server, Bioinformatics, Volume 26, Issue 23, 1 December 2010, Pages 2988–2989 (link)
LC-MS Information
| Monoisotopic mass | 780.1676 |
| Average mass | 965.664 |
| [M+H]+ | not available |
| Product ions | not available |
| Normalized LC elution time * | not available |
| LC elution order/characteristics | not available |
* normalized to guanosine (G), measured with a RP C-18 column with acetonitrile/ammonium acetate as mobile phase.
Reactions producing 5' (3' -dephosphomalonyl-CoA)
| Name |
|---|
| CoApN:malonyl-CoApN |
Publications
| Title | Authors | Journal | Details | ||
|---|---|---|---|---|---|
| A chemical screen for biological small molecule-RNA conjugates reveals CoA-linked RNA. | Kowtoniuk WE, Shen Y, Heemstra JM, Agarwal I, Liu DR | Proc Natl Acad Sci U S A | [details] | 19416889 | - |
Last modification of this entry: Sept. 22, 2023