8LE
Summary
| Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-methyl-2-oxidanyl-propanoate |
| Formula: | C14 H20 N5 O9 P |
| Formal charge: | 0 |
| Formula weight: | 433.31 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-methyl-2-oxidanyl-propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H20N5O9P/c1-14(2,23)13(22)28-29(24,25)26-3-6-8(20)9(21)12(27-6)19-5-18-7-10(15)16-4-17-11(7)19/h4-6,8-9,12,20-21,23H,3H2,1-2H3,(H,24,25)(H2,15,16,17)/t6-,8-,9-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | WJCYMTFWIDDQPQ-WOUKDFQISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CC(C)(O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O |
