NDX
Summary
| Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},8~{S},9~{a}~{R},9~{b}~{S},11~{a}~{S})-1-(~{tert}-butylcarbamoyl)-9~{a},11~{a}-dimethyl-7-oxidanylidene-1,2,3,3~{a},3~{b},4,5,5~{a},6,8,9,9~{b},10,11-tetradecahydroindeno[5,4-f]quinolin-8-yl]-3-aminocarbonyl-4~{H}-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C44 H66 N9 O19 P3 |
| Formal charge: | 0 |
| Formula weight: | 1117.965 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},8~{S},9~{a}~{R},9~{b}~{S},11~{a}~{S})-1-(~{tert}-butylcarbamoyl)-9~{a},11~{a}-dimethyl-7-oxidanylidene-1,2,3,3~{a},3~{b},4,5,5~{a},6,8,9,9~{b},10,11-tetradecahydroindeno[5,4-f]quinolin-8-yl]-3-aminocarbonyl-4~{H}-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C44H66N9O19P3/c1-42(2,3)51-39(59)26-8-7-24-21-6-9-29-44(5,25(21)10-12-43(24,26)4)14-22(38(58)50-29)20-11-13-52(15-23(20)36(46)57)40-33(56)31(54)27(69-40)16-67-74(63,64)72-75(65,66)68-17-28-32(55)34(71-73(60,61)62)41(70-28)53-19-49-30-35(45)47-18-48-37(30)53/h11,13,15,18-22,24-29,31-34,40-41,54-56H,6-10,12,14,16-17H2,1-5H3,(H2,46,57)(H,50,58)(H,51,59)(H,63,64)(H,65,66)(H2,45,47,48)(H2,60,61,62)/t20-,21+,22+,24+,25+,26-,27-,28-,29-,31-,32-,33-,34-,40-,41-,43+,44-/m1/s1 |
| InChIKey | InChI | 1.03 | SBPCUEDRMWGINQ-DAPYLVMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)[C@H]5C=CN(C=C5C(N)=O)[C@@H]6O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]7O[C@H]([C@H](O[P](O)(O)=O)[C@@H]7O)n8cnc9c(N)ncnc89)[C@@H](O)[C@H]6O |
| SMILES | CACTVS | 3.385 | CC(C)(C)NC(=O)[CH]1CC[CH]2[CH]3CC[CH]4NC(=O)[CH](C[C]4(C)[CH]3CC[C]12C)[CH]5C=CN(C=C5C(N)=O)[CH]6O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]7O[CH]([CH](O[P](O)(O)=O)[CH]7O)n8cnc9c(N)ncnc89)[CH](O)[CH]6O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C[C@H](C(=O)N4)C5C=CN(C=C5C(=O)N)[C@H]6[C@@H]([C@@H]([C@H](O6)COP(=O)(O)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)n8cnc9c8ncnc9N)OP(=O)(O)O)O)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(CC(C(=O)N4)C5C=CN(C=C5C(=O)N)C6C(C(C(O6)COP(=O)(O)OP(=O)(O)OCC7C(C(C(O7)n8cnc9c8ncnc9N)OP(=O)(O)O)O)O)O)C |
