A1JSF
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~{R},3~{S},4~{R},5~{R})-5-[3-[4-methyl-6-[[4-[2,2,2-tris(fluoranyl)ethylamino]cyclohexyl]carbamoyl]pyrimidin-2-yl]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C32 H43 F3 N11 O14 P2 |
| Formal charge: | 1 |
| Formula weight: | 924.692 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[3-[4-methyl-6-[[4-[2,2,2-tris(fluoranyl)ethylamino]cyclohexyl]carbamoyl]pyrimidin-2-yl]imidazol-3-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H42F3N11O14P2/c1-15-8-18(28(51)42-17-4-2-16(3-5-17)37-11-32(33,34)35)43-31(41-15)45-7-6-44(14-45)29-24(49)22(47)19(58-29)9-56-61(52,53)60-62(54,55)57-10-20-23(48)25(50)30(59-20)46-13-40-21-26(36)38-12-39-27(21)46/h6-8,12-14,16-17,19-20,22-25,29-30,37,47-50H,2-5,9-11H2,1H3,(H4-,36,38,39,42,51,52,53,54,55)/p+1/t16-,17-,19-,20-,22-,23-,24-,25-,29-,30-/m1/s1 |
| InChIKey | InChI | 1.06 | GJVNDADRBKRXQI-CCOYQQLFSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(nc(n1)[n+]2ccn(c2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)C(=O)N[C@@H]7CC[C@H](CC7)NCC(F)(F)F |
| SMILES | CACTVS | 3.385 | Cc1cc(nc(n1)[n+]2ccn(c2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O)C(=O)N[CH]7CC[CH](CC7)NCC(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(n1)[n+]2ccn(c2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)NC7CCC(CC7)NCC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(n1)[n+]2ccn(c2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)NC7CCC(CC7)NCC(F)(F)F |
