1RB
Summary
| Name: | 1-ALPHA-D-RIBOFURANOSYL-BENZIMIAZOLE-5'-PHOSPHATE |
| Synonyms: | ALPHA-RIBAZOLE-5'-PHOSPHATE DERIVATIVE |
| Formula: | C12 H15 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 330.23 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5S)-5-(benzimidazol-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC3OC(n2cnc1ccccc12)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3ccccc23 |
| SMILES | CACTVS | 3.341 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/t9-,10-,11-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | YPYFPLLZCVEYCS-KKOKHZNYSA-N |
