G8G
Summary
| Name: | (3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate |
| Formula: | C12 H20 N4 O8 P2 S |
| Formal charge: | 0 |
| Formula weight: | 442.322 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate |
| OpenEye OEToolkits | 2.0.6 | [(~{Z})-4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-3-sulfanyl-pent-3-enyl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S/C(CCOP(OP(O)(O)=O)(=O)O)=C(\N(C=O)Cc1c(N)nc(C)nc1)C |
| InChI | InChI | 1.03 | InChI=1S/C12H20N4O8P2S/c1-8(11(27)3-4-23-26(21,22)24-25(18,19)20)16(7-17)6-10-5-14-9(2)15-12(10)13/h5,7,27H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)/b11-8- |
| InChIKey | InChI | 1.03 | ODQNREFTECDKDB-FLIBITNWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CN(C=O)C(/C)=C(\S)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1 |
| SMILES | CACTVS | 3.385 | Cc1ncc(CN(C=O)C(C)=C(S)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ncc(c(n1)N)CN(C=O)/C(=C(/CCOP(=O)(O)OP(=O)(O)O)\S)/C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ncc(c(n1)N)CN(C=O)C(=C(CCOP(=O)(O)OP(=O)(O)O)S)C |
