DPX
Summary
| Name: | MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-AMINO]-2-HYDROXY-3-MERCAPTO-PENT-3-ENYL-PHOSPHONO} ESTER |
| Formula: | C11 H20 N4 O8 P2 S |
| Formal charge: | 0 |
| Formula weight: | 430.311 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}-2-hydroxy-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.5.0 | [(Z,2R)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methylamino]-2-hydroxy-3-sulfanyl-pent-3-enyl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OCC(O)C(/S)=C(/NCc1cnc(nc1N)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C\C(NCc1cnc(C)nc1N)=C(S)/[C@H](O)CO[P@@](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | CC(NCc1cnc(C)nc1N)=C(S)[CH](O)CO[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ncc(c(n1)N)CN/C(=C(/[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O)\S)/C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ncc(c(n1)N)CNC(=C(C(COP(=O)(O)OP(=O)(O)O)O)S)C |
| InChI | InChI | 1.03 | InChI=1S/C11H20N4O8P2S/c1-6(13-3-8-4-14-7(2)15-11(8)12)10(26)9(16)5-22-25(20,21)23-24(17,18)19/h4,9,13,16,26H,3,5H2,1-2H3,(H,20,21)(H2,12,14,15)(H2,17,18,19)/b10-6-/t9-/m1/s1 |
| InChIKey | InChI | 1.03 | XHCFSNVIKLFNIT-WPVMNKCKSA-N |
