BA7
Summary
| Name: | [(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] benzoate |
| Formula: | C22 H27 N5 O15 P2 |
| Formal charge: | 0 |
| Formula weight: | 663.422 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{R},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H27N5O15P2/c23-18-13-19(25-8-24-18)27(9-26-13)20-16(30)14(28)11(39-20)6-37-43(33,34)42-44(35,36)38-7-12-15(29)17(22(32)40-12)41-21(31)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-17,20,22,28-30,32H,6-7H2,(H,33,34)(H,35,36)(H2,23,24,25)/t11-,12-,14-,15-,16-,17-,20-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | MMZWJWZBUSRQKT-CJXJKIKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@H](OC(=O)c5ccccc5)[C@@H]4O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](OC(=O)c5ccccc5)[CH]4O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(=O)O[C@@H]2[C@@H]([C@H](O[C@H]2O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(=O)OC2C(C(OC2O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O |
