Summary

Full name5' (3' -dephosphomalonyl-CoA)
Short namemalonyl-CoApN
MODOMICS code4255N
Nature of the modified residueNatural
RNAMods code
Residue unique ID151
Found in RNAYes

Chemical information

Sum formulaC29H42N7O22P3S
Type of moietynucleotide
Degeneracyunspecified residue
SMILESCC(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
logP0.2572
TPSA502.84
Number of atoms63
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 exac match, link to the most similar ligand HMDB0001175
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
malonyl-CoApN malonyl-CoApN malonyl-CoApN

* 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 mass780.1676
Average mass965.664
[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 PubMed Id DOI
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. 29, 2021


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