A99
Summary
| Name: | 5'-O-[(S)-hydroxy{[(R)-hydroxy({(S)-hydroxy[(1S)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]adenosine |
| Formula: | C18 H23 N6 O15 P3 |
| Formal charge: | 0 |
| Formula weight: | 656.328 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(S)-hydroxy{[(R)-hydroxy({(S)-hydroxy[(1S)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]adenosine |
| OpenEye OEToolkits | 1.7.2 | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(1S)-1-(2-nitrophenyl)ethoxy]-oxidanyl-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1ccccc1C(OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4ccccc4[N+]([O-])=O |
| SMILES | CACTVS | 3.370 | C[CH](O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4ccccc4[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C[C@@H](c1ccccc1[N+](=O)[O-])OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(c1ccccc1[N+](=O)[O-])OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H23N6O15P3/c1-9(10-4-2-3-5-11(10)24(27)28)37-41(31,32)39-42(33,34)38-40(29,30)35-6-12-14(25)15(26)18(36-12)23-8-22-13-16(19)20-7-21-17(13)23/h2-5,7-9,12,14-15,18,25-26H,6H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H2,19,20,21)/t9-,12+,14+,15+,18+/m0/s1 |
| InChIKey | InChI | 1.03 | UOLVQBSMMHANLG-YBGGAFRISA-N |
