RMB
Summary
| Name: | N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHYLBENZIMIDAZOLE |
| Synonyms: | MONO-[3,4-DIHYDROXY-5-(5-METHYL-BENZOIMIDAZOL-1-YL)-TETRAHYDOR-FURAN-2-YLMETHYL] ESTER |
| Formula: | C13 H17 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 344.257 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-methyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5S)-3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC3OC(n2cnc1cc(ccc12)C)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ccc2n(cnc2c1)[C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | Cc1ccc2n(cnc2c1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc2c(c1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccc2c(c1)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | HGUDFQQPANTQEU-LPWJVIDDSA-N |
