AYD
Summary
| Name: | 4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PENT-3-ENYL DIPHOSPHATE |
| Formula: | C11 H20 N4 O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 382.247 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3E)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}pent-3-en-1-yl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.5.0 | [(E)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methylamino]pent-3-enyl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OCC/C=C(/NCc1cnc(nc1N)C)C |
| InChI | InChI | 1.03 | InChI=1S/C11H20N4O7P2/c1-8(13-6-10-7-14-9(2)15-11(10)12)4-3-5-21-24(19,20)22-23(16,17)18/h4,7,13H,3,5-6H2,1-2H3,(H,19,20)(H2,12,14,15)(H2,16,17,18)/b8-4+ |
| InChIKey | InChI | 1.03 | DPGNBHAKLFOOJK-XBXARRHUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(\NCc1cnc(C)nc1N)=C/CCO[P](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC(NCc1cnc(C)nc1N)=CCCO[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | Cc1ncc(c(n1)N)CN/C(=C/CCO[P@@](=O)(O)OP(=O)(O)O)/C |
| SMILES | OpenEye OEToolkits | 1.7.5 | Cc1ncc(c(n1)N)CNC(=CCCOP(=O)(O)OP(=O)(O)O)C |
