A1JDM
Summary
| Name: | [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[2-[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]ethenyl]phosphinic acid |
| Formula: | C21 H25 F N10 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 658.43 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[2-[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]ethenyl]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H25FN10O10P2/c22-13-16(11(4-39-44(36,37)38)41-21(13)32-8-30-15-18(24)26-6-28-20(15)32)42-43(34,35)2-1-10-9(33)3-12(40-10)31-7-29-14-17(23)25-5-27-19(14)31/h1-2,5-13,16,21,33H,3-4H2,(H,34,35)(H2,23,25,27)(H2,24,26,28)(H2,36,37,38) |
| InChIKey | InChI | 1.06 | SGIFLIAUADEBFS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@H]3C[C@@H](O)[C@@H](O3)\C=C/[P](O)(=O)O[C@H]4[C@@H](F)[C@H](O[C@@H]4CO[P](O)(O)=O)n5cnc6c(N)ncnc56 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](O3)C=C[P](O)(=O)O[CH]4[CH](F)[CH](O[CH]4CO[P](O)(O)=O)n5cnc6c(N)ncnc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)C=CP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4F)n5cnc6c5ncnc6N)COP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3CC(C(O3)C=CP(=O)(O)OC4C(OC(C4F)n5cnc6c5ncnc6N)COP(=O)(O)O)O)N |
