⬤ Hydrogen (H): white
⬤ Carbon (C): gray
⬤ Oxygen (O): red
⬤ Phosphorus (P): orange
⬤ Nitrogen (N): blue
⬤ Selenium (Se): gold
⬤ Sulfur (S): yellow
Summary
| Full name | 2-methylthio cyclic N6-threonylcarbamoyladenosine |
| Short name | ms2ct6A |
| MODOMICS code new | 2000002164A |
| MODOMICS code | 2164A |
| Nature of the modified residue | Natural |
| RNAMods code | ÿ |
| Residue unique ID | 180 |
| Found in RNA | Yes |
| Related nucleotides | 374 |
Chemical information
| Sum formula | C17H21N5O7S |
| Type of moiety | nucleoside |
| Degeneracy | not applicable |
| SMILES | CSc1nc2c(nc[n]2[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)c(C2C(=O)[C@H]([C@H](O)C)NC2=O)n1 |
| logP | -1.9796 |
| TPSA | 205.22 |
| Number of atoms | 30 |
| Number of Hydrogen Bond Acceptors 1 (HBA1) | 12 |
| Number of Hydrogen Bond Acceptors 2 (HBA2) | 13 |
| Number of Hydrogen Bond Donors (HBD) | 5 |
| PDB no exac match , link to the most similar ligand | 66M |
| HMDB (Human Metabolome Database) no exact match, link to the most similar ligand | None |
| InChI | InChI=1S/C17H21N5O7S/c1-5(24)8-12(26)7(15(28)19-8)9-10-14(21-17(20-9)30-2)22(4-18-10)16-13(27)11(25)6(3-23)29-16/h4-8,11,13,16,23-25,27H,3H2,1-2H3,(H,19,28)/t5-,6-,7?,8+,11-,13-,16-/m1/s1 |
| InChIKey | MNAMMHASXMZOKI-WVBGSMQSSA-N |
| Search the molecule in external databases | ChEMBL ChemAgora ChEBI PubChem Compound Database Ligand Expo ChemSpider WIPO |
* 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 |
CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(-c4c(O)c(C(O)C)[nH]c4O)n1 tautomer #0
CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)C(C(=O)C)NC4=O)n1 tautomer #1 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)C(C(=O)C)NC4=O)n1 tautomer #2 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)C(C(O)C)=NC4=O)n1 tautomer #3 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)C(C(O)C)=NC4=O)n1 tautomer #4 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(=O)C(C(O)C)NC4=O)n1 tautomer #5 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(=O)C(C(O)C)NC4=O)n1 tautomer #6 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)C(C(=O)C)=NC4O)n1 tautomer #7 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)C(C(=O)C)=NC4O)n1 tautomer #8 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(=O)C(C(=O)C)NC4O)n1 tautomer #9 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(=O)C(C(=O)C)NC4O)n1 tautomer #10 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(=O)C(C(O)C)=NC4O)n1 tautomer #11 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(=O)C(C(O)C)=NC4O)n1 tautomer #12 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C=4C(O)C(C(=O)C)NC4O)n1 tautomer #13 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C=4C(O)C(C(O)C)=NC4O)n1 tautomer #14 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C=4C(=O)C(C(O)C)NC4O)n1 tautomer #15 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(-c4c(O)c(C(O)C)[nH]c4O)n1 tautomer #16 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(c4c(O)c(C(=O)C)[nH]c4O)N1 tautomer #17 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)C(C(O)=C)NC4=O)n1 tautomer #18 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)C(C(O)=C)NC4=O)n1 tautomer #19 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4=C(O)C(C(O)C)NC4=O)n1 tautomer #20 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)C(C(O)=C)=NC4O)n1 tautomer #21 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)C(C(O)=C)=NC4O)n1 tautomer #22 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(=O)C(C(O)=C)NC4O)n1 tautomer #23 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(=O)C(C(O)=C)NC4O)n1 tautomer #24 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4=C(O)C(C(=O)C)NC4O)n1 tautomer #25 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4=C(O)C(C(O)C)=NC4O)n1 tautomer #26 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4=C(O)C(C(O)C)NC4=O)n1 tautomer #27 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4=C(O)C(C(=O)C)NC4O)n1 tautomer #28 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4=C(O)C(C(O)C)=NC4O)n1 tautomer #29 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C=4C(O)C(C(=O)C)NC4O)n1 tautomer #30 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C=4C(O)C(C(O)C)=NC4O)n1 tautomer #31 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)=C(C(O)C)NC4=O)n1 tautomer #32 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)=C(C(O)C)NC4=O)n1 tautomer #33 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)C(=C(O)C)NC4=O)n1 tautomer #34 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)C(=C(O)C)NC4=O)n1 tautomer #35 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(=O)C(=C(O)C)NC4O)n1 tautomer #36 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(=O)C(=C(O)C)NC4O)n1 tautomer #37 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)=C(C(=O)C)NC4O)n1 tautomer #38 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)=C(C(=O)C)NC4O)n1 tautomer #39 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C=4C(=O)C(C(O)C)NC4O)n1 tautomer #40 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C=4C(O)C(C(O)=C)NC4O)n1 tautomer #41 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(c4c(O)c(C(=O)C)[nH]c4O)N1 tautomer #42 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C=4C(O)C(=C(O)C)NC4O)n1 tautomer #43 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(=O)C)NC4=O)N1 tautomer #44 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(O)C(C(=O)C)=NC4=O)N1 tautomer #45 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(O)C)=NC4=O)N1 tautomer #46 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(=O)C)=NC4O)N1 tautomer #47 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(=O)C)NC4=O)N1 tautomer #48 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(O)C)=NC4=O)N1 tautomer #49 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(O)C)NC4=O)N1 tautomer #50 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(=O)C)=NC4O)N1 tautomer #51 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(=O)C)NC4O)N1 tautomer #52 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(O)C)=NC4O)N1 tautomer #53 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(=C(O)C)N=C4O)N1 tautomer #54 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C=4C(=O)C(=C(O)C)NC4O)N1 tautomer #55 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(=O)C)NC4=O)N1 tautomer #56 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(O)C(C(=O)C)=NC4=O)N1 tautomer #57 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(O)C)=NC4=O)N1 tautomer #58 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(=O)C)=NC4O)N1 tautomer #59 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(=O)C)NC4=O)N1 tautomer #60 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(O)C)=NC4=O)N1 tautomer #61 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(O)C)NC4=O)N1 tautomer #62 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(=O)C)=NC4O)N1 tautomer #63 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(=O)C)NC4O)N1 tautomer #64 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(O)C)=NC4O)N1 tautomer #65 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(=C(O)C)N=C4O)N1 tautomer #66 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C=4C(=O)C(=C(O)C)NC4O)N1 tautomer #67 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4=C(O)C(C(O)=C)NC4O)n1 tautomer #68 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4=C(O)C(C(O)=C)NC4O)n1 tautomer #69 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(c4c(O)c(C(O)=C)[nH]c4O)N1 tautomer #70 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C=4C(O)C(C(O)=C)NC4O)n1 tautomer #71 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4=C(O)C(=C(O)C)NC4O)n1 tautomer #72 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)=C(C(O)=C)NC4O)n1 tautomer #73 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)=C(C(O)=C)NC4O)n1 tautomer #74 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4=C(O)C(=C(O)C)NC4O)n1 tautomer #75 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(=O)C(C(O)C)N=C4O)n1 tautomer #76 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C=4C(O)C(=C(O)C)NC4O)n1 tautomer #77 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(c4c(O)c(C(O)=C)[nH]c4O)N1 tautomer #78 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(O)=C)NC4=O)N1 tautomer #79 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(=O)C)NC4=O)N1 tautomer #80 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(O)C(C(O)=C)=NC4=O)N1 tautomer #81 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(O)C)=NC4=O)N1 tautomer #82 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(=O)C)=NC4O)N1 tautomer #83 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(O)=C)=NC4O)N1 tautomer #84 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(c4c(O)c(C(=O)C)[nH]c4O)N1 tautomer #85 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C=4C(=O)C(C(=O)C)NC4O)N1 tautomer #86 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C=4C(O)C(C(=O)C)=NC4O)N1 tautomer #87 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(O)=C(C(=O)C)N=C4O)N1 tautomer #88 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(O)=C)NC4=O)N1 tautomer #89 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(=C(O)C)NC4=O)N1 tautomer #90 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(O)=C(C(=O)C)NC4=O)N1 tautomer #91 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(O)=C)=NC4O)N1 tautomer #92 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(O)=C)NC4O)N1 tautomer #93 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C=4C(O)C(C(O)=C)=NC4O)N1 tautomer #94 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(=O)C(C(O)C)N=C4O)n1 tautomer #95 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)=C(C(O)C)NC4=O)N1 tautomer #96 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(=C(O)C)NC4=O)N1 tautomer #97 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(=C(O)C)NC4O)N1 tautomer #98 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)=C(C(=O)C)NC4O)N1 tautomer #99 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(O)=C)NC4=O)N1 tautomer #100 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(=O)C)NC4=O)N1 tautomer #101 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(O)C(C(O)=C)=NC4=O)N1 tautomer #102 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(O)C)=NC4=O)N1 tautomer #103 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(=O)C)=NC4O)N1 tautomer #104 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(O)=C)=NC4O)N1 tautomer #105 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C=4C(=O)C(C(=O)C)NC4O)N1 tautomer #106 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C=4C(O)C(C(=O)C)=NC4O)N1 tautomer #107 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(O)=C(C(=O)C)N=C4O)N1 tautomer #108 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(O)=C)NC4=O)N1 tautomer #109 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(=C(O)C)NC4=O)N1 tautomer #110 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(O)=C(C(=O)C)NC4=O)N1 tautomer #111 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(O)=C)=NC4O)N1 tautomer #112 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(O)=C)NC4O)N1 tautomer #113 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C=4C(O)C(C(O)=C)=NC4O)N1 tautomer #114 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(=O)C)NC4=O)N1 tautomer #115 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4C(O)C(C(=O)C)=NC4=O)N1 tautomer #116 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(O)C)=NC4=O)N1 tautomer #117 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(=O)C)=NC4O)N1 tautomer #118 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)=C(C(O)C)NC4=O)N1 tautomer #119 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(=C(O)C)NC4=O)N1 tautomer #120 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(=C(O)C)NC4O)N1 tautomer #121 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)=C(C(=O)C)NC4O)N1 tautomer #122 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(=O)C)NC4=O)N1 tautomer #123 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(O)C)=NC4=O)N1 tautomer #124 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(O)C)NC4=O)N1 tautomer #125 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(=O)C)=NC4O)N1 tautomer #126 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(=O)C)NC4O)N1 tautomer #127 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(O)C)=NC4O)N1 tautomer #128 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(=C(O)C)N=C4O)N1 tautomer #129 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C=4C(=O)C(=C(O)C)NC4O)N1 tautomer #130 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4=C(O)C(C(O)C)N=C4O)n1 tautomer #131 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)=C(C(O)C)N=C4O)n1 tautomer #132 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4C(O)=C(C(O)C)N=C4O)n1 tautomer #133 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(O)=C)NC4=O)N1 tautomer #134 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(O)=C)=NC4O)N1 tautomer #135 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C=4C(=O)C(C(O)=C)NC4O)N1 tautomer #136 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(=C(O)C)NC4=O)N1 tautomer #137 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(O)=C(C(O)=C)NC4=O)N1 tautomer #138 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(c4c(O)c(C(O)=C)[nH]c4O)N1 tautomer #139 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(O)=C(C(O)=C)N=C4O)N1 tautomer #140 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(=O)C)N=C4O)N1 tautomer #141 CSc1nc2c(ncn2C3C(O)C(O)C(CO)O3)c(C4=C(O)C(C(O)C)N=C4O)n1 tautomer #142 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)=C(C(O)=C)NC4O)N1 tautomer #143 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(O)C)N=C4O)N1 tautomer #144 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(O)=C)NC4=O)N1 tautomer #145 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(O)=C)=NC4O)N1 tautomer #146 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C=4C(=O)C(C(O)=C)NC4O)N1 tautomer #147 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(=C(O)C)NC4=O)N1 tautomer #148 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(O)=C(C(O)=C)NC4=O)N1 tautomer #149 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4C(O)=C(C(O)=C)N=C4O)N1 tautomer #150 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(O)=C)NC4=O)N1 tautomer #151 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(=O)C)NC4=O)N1 tautomer #152 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4C(O)C(C(O)=C)=NC4=O)N1 tautomer #153 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(O)C)=NC4=O)N1 tautomer #154 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(=O)C)=NC4O)N1 tautomer #155 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(C(O)=C)=NC4O)N1 tautomer #156 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C=4C(=O)C(C(=O)C)NC4O)N1 tautomer #157 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C=4C(O)C(C(=O)C)=NC4O)N1 tautomer #158 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4C(O)=C(C(=O)C)N=C4O)N1 tautomer #159 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)=C(C(O)=C)NC4O)N1 tautomer #160 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(O)C)N=C4O)N1 tautomer #161 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(O)=C)NC4=O)N1 tautomer #162 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4C(=O)C(=C(O)C)NC4=O)N1 tautomer #163 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4C(O)=C(C(=O)C)NC4=O)N1 tautomer #164 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(O)=C)=NC4O)N1 tautomer #165 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(O)=C)NC4O)N1 tautomer #166 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C=4C(O)C(C(O)=C)=NC4O)N1 tautomer #167 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(O)=C(C(O)C)NC4=O)N1 tautomer #168 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(=C(O)C)NC4=O)N1 tautomer #169 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(=C(O)C)NC4O)N1 tautomer #170 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(O)=C(C(=O)C)NC4O)N1 tautomer #171 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(O)=C)N=C4O)N1 tautomer #172 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(=O)C)N=C4O)N1 tautomer #173 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)=C(C(O)C)N=C4O)N1 tautomer #174 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(=C(O)C)N=C4O)N1 tautomer #175 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(=O)C)N=C4O)N1 tautomer #176 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(O)=C)NC4=O)N1 tautomer #177 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(O)=C)=NC4O)N1 tautomer #178 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C=4C(=O)C(C(O)=C)NC4O)N1 tautomer #179 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(=C4C(O)=C(C(O)C)N=C4O)N1 tautomer #180 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(=C(O)C)NC4=O)N1 tautomer #181 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4C(O)=C(C(O)=C)NC4=O)N1 tautomer #182 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4C(O)=C(C(O)=C)N=C4O)N1 tautomer #183 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(=O)C)N=C4O)N1 tautomer #184 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(O)=C(C(O)=C)NC4O)N1 tautomer #185 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(=O)C(C(O)C)N=C4O)N1 tautomer #186 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(O)=C)N=C4O)N1 tautomer #187 CSC=1Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(=C(O)C)N=C4O)N1 tautomer #188 CSC1=Nc2c(ncn2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(O)=C)N=C4O)N1 tautomer #189 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(=O)C)N=C4O)N1 tautomer #190 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(C(O)=C)N=C4O)N1 tautomer #191 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(O)=C(C(O)C)N=C4O)N1 tautomer #192 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(=C4C(O)C(=C(O)C)N=C4O)N1 tautomer #193 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(C(O)=C)N=C4O)N1 tautomer #194 CSC=1N=C2C(N=CN2C3C(O)C(O)C(CO)O3)C(C4=C(O)C(=C(O)C)N=C4O)N1 tautomer #195 |
| 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 | 439.1162 |
| Average mass | 439.443 |
| [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.
Publications
| Title | Authors | Journal | Details | ||
|---|---|---|---|---|---|
| Identification of 2-methylthio cyclic N6-threonylcarbamoyladenosine (ms2ct6A) as a novel RNA modification at position 37 of tRNAs | Byeong-il Kang, Kenjyo Miyauchi, Michal Matuszewski, Gabriel Silveira D’Almeida, Mary Anne T. Rubio, Juan D. Alfonzo, Kazuki Inoue, Yuriko Sakaguchi, Takeo Suzuki, Elzbieta Sochacka, Tsutomu Suzuki | Nucleic Acids Research | [details] | 5389704 | 10.1093/nar/gkw1120 |
Last modification of this entry: Sept. 22, 2023