JB6
Summary
| Name: | (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol |
| Formula: | C24 H34 N10 O13 P2 S2 |
| Formal charge: | 0 |
| Formula weight: | 796.663 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.9.2 | (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H34N10O13P2S2/c25-19-13-21(29-6-27-19)33(8-31-13)23-17(38)15(36)11(46-23)1-2-42-48(40,50)43-3-10(35)4-44-49(41,51)45-5-12-16(37)18(39)24(47-12)34-9-32-14-20(26)28-7-30-22(14)34/h6-12,15-18,23-24,35-39H,1-5H2,(H,40,50)(H,41,51)(H2,25,27,29)(H2,26,28,30)/t10-,11+,12+,15+,16+,17+,18+,23+,24+,48+,49-/m0/s1 |
| InChIKey | InChI | 1.03 | OABPMBSLNAAXBR-CZUYOEIMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCO[P@](S)(=O)OC[C@H](O)CO[P@@](S)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CCO[P](S)(=O)OC[CH](O)CO[P](S)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCO[P@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)S)O)S)O)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCOP(=O)(OCC(COP(=O)(OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)S)O)S)O)O)N |
