TP9
Summary
| Name: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE |
| Formula: | C11 H18 N4 O7 P2 S |
| Formal charge: | -2 |
| Formula weight: | 412.296 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.5.0 | [[(Z)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methylamino]-3-sulfanyl-pent-3-enoxy]-oxido-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(/NCc1cnc(C)nc1N)=C(/S)CCO[P]([O-])(=O)O[P](O)([O-])=O |
| SMILES | CACTVS | 3.341 | CC(NCc1cnc(C)nc1N)=C(S)CCO[P]([O-])(=O)O[P](O)([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])O[P@@](=O)(O)[O-])\S)/C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ncc(c(n1)N)CNC(=C(CCOP(=O)([O-])OP(=O)(O)[O-])S)C |
| InChI | InChI | 1.03 | InChI=1S/C11H20N4O7P2S/c1-7(13-5-9-6-14-8(2)15-11(9)12)10(25)3-4-21-24(19,20)22-23(16,17)18/h6,13,25H,3-5H2,1-2H3,(H,19,20)(H2,12,14,15)(H2,16,17,18)/p-2/b10-7- |
| InChIKey | InChI | 1.03 | WTQDUFKDQLXDPH-YFHOEESVSA-L |
