LRP
Summary
| Name: | 2-amino-9-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(R)-({(2R,3R,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-3-hydroxy-4-methoxytetrahydrofuran-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium |
| Formula: | C24 H36 N10 O17 P3 |
| Formal charge: | 1 |
| Formula weight: | 829.521 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-9-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(R)-({(2R,3R,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-3-hydroxy-4-methoxytetrahydrofuran-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{R},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2c1c(ncnc1N(C)C)n(c2)C6OC(COP(=O)(O)OP(OP(O)(OCC3C(O)C(C(O3)n5c4N=C(N)NC(c4[n+](c5)C)=O)O)=O)(O)=O)C(C6OC)O |
| InChI | InChI | 1.03 | InChI=1S/C24H35N10O17P3/c1-31(2)18-12-19(27-7-26-18)33(8-28-12)23-17(45-4)15(36)11(49-23)6-47-53(41,42)51-54(43,44)50-52(39,40)46-5-10-14(35)16(37)22(48-10)34-9-32(3)13-20(34)29-24(25)30-21(13)38/h7-11,14-17,22-23,35-37H,5-6H2,1-4H3,(H5-,25,29,30,38,39,40,41,42,43,44)/p+1/t10-,11-,14-,15-,16-,17-,22-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | WWIREDRDOBXWDG-FRZFILDFSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3c[n+](C)c4C(=O)NC(=Nc34)N)O[C@H]1n5cnc6c(ncnc56)N(C)C |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3c[n+](C)c4C(=O)NC(=Nc34)N)O[CH]1n5cnc6c(ncnc56)N(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N(C)C)OC)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N(C)C)OC)O)O)O |
