AV1
Summary
| Name: | [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate |
| Synonyms: | 8-BROMOADENOSINE-5'-O-DIPHOSPHORIBOSE |
| Formula: | C15 H22 Br N5 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 622.212 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.7.2 | [[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H22BrN5O13P2/c16-15-20-8-12(17)18-4-19-13(8)21(15)14-11(25)10(24)7(33-14)3-32-36(28,29)34-35(26,27)31-2-6-9(23)5(22)1-30-6/h4-7,9-11,14,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,17,18,19)/p-2/t5-,6+,7+,9-,10+,11+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | DTBPYRLOWSYQCZ-ZVIMGNLFSA-L |
| SMILES | ACDLabs | 12.01 | O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC4OC(n3c(Br)nc2c(ncnc23)N)C(O)C4O |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(Br)nc12 |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4OC[CH](O)[CH]4O)[CH](O)[CH]3O)c(Br)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](CO4)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CO4)O)O)O)O)N |
