DBI
Summary
| Name: | PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER |
| Synonyms: | DIMETHYLBENZIMIDAZOLE-NUCLEOTIDE |
| 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-(3-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OC3C(OC(n2cnc1cc(c(cc12)C)C)C3O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@H]3O)c2cc1C |
| SMILES | CACTVS | 3.341 | Cc1cc2ncn([CH]3O[CH](CO)[CH](O[P](O)(O)=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)CO)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-12(18)13(11(5-17)22-14)23-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | JIABVZWSYKDHDJ-SYQHCUMBSA-N |
