A1BU7
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-[4-[3-[(4~{S})-4-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanylidene-piperidin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C36 H42 Cl F N7 O14 P2 |
| Formal charge: | 1 |
| Formula weight: | 913.156 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{3-[(4S)-4-(4-chloro-3-fluorophenyl)-2-oxopiperidin-1-yl]bicyclo[1.1.1]pentan-1-yl}pyridin-1-ium (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | [[(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-[4-[3-[(4~{S})-4-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanylidene-piperidin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1ccc(cc1F)C1CC(=O)N(CC1)C12CC(C1)(C2)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C36H41ClFN7O14P2/c37-21-2-1-18(9-22(21)38)19-3-8-45(25(46)10-19)36-13-35(14-36,15-36)20-4-6-43(7-5-20)33-29(49)27(47)23(57-33)11-55-60(51,52)59-61(53,54)56-12-24-28(48)30(50)34(58-24)44-17-42-26-31(39)40-16-41-32(26)44/h1-2,4-7,9,16-17,19,23-24,27-30,33-34,47-50H,3,8,10-15H2,(H3-,39,40,41,51,52,53,54)/p+1/t19-,23+,24+,27+,28+,29+,30+,33+,34+,35-,36+/m0/s1 |
| InChIKey | InChI | 1.06 | MOFVGPYVZJGLNR-PXGPZXLQSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[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)[n+]5ccc(cc5)C67CC(C6)(C7)N8CC[C@@H](CC8=O)c9ccc(Cl)c(F)c9)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5ccc(cc5)C67CC(C6)(C7)N8CC[CH](CC8=O)c9ccc(Cl)c(F)c9)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1[C@H]2CCN(C(=O)C2)C34CC(C3)(C4)c5cc[n+](cc5)[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)O)O)O)O)F)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1C2CCN(C(=O)C2)C34CC(C3)(C4)c5cc[n+](cc5)C6C(C(C(O6)COP(=O)(O)OP(=O)(O)OCC7C(C(C(O7)n8cnc9c8ncnc9N)O)O)O)O)F)Cl |
