BUP
Summary
| Name: | 5-bromouridine 5'-(tetrahydrogen triphosphate) |
| Formula: | C9 H14 Br N2 O15 P3 |
| Formal charge: | 0 |
| Formula weight: | 563.037 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-bromouridine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 1.7.0 | [[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(Br)=C1)C(O)C2O |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O |
| SMILES | CACTVS | 3.370 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O)Br |
| SMILES | OpenEye OEToolkits | 1.7.0 | C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)Br |
| InChI | InChI | 1.03 | InChI=1S/C9H14BrN2O15P3/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | IWFHOSULCAJGRM-UAKXSSHOSA-N |
