Summary
| Name: | PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER |
| Formula: | C14 H19 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 358.284 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5,6-dimethyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-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(n2cnc1cc(c(cc12)C)C)C(O)C3O |
| InChI | InChI | 1.02b | InChI=1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1/f/h19-20H |
| InChIKey | InChI | 1.02b | ZMRGXEJKZPRBPJ-SZZIEQPWDN |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc2ncn([C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C |
| SMILES | CACTVS | 3.341 | Cc1cc2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2cc1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O |
