4IU
Summary
| Name: | 2-[[(2R,3R,4R)-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2H-pyran-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carboxylic acid |
| Formula: | C16 H18 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 334.324 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H18N2O6/c1-18-11-6-9(16(21)22)2-3-10(11)17-14(18)8-24-12-4-5-23-13(7-19)15(12)20/h2-6,12-13,15,19-20H,7-8H2,1H3,(H,21,22)/t12-,13-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | QQZYRRIGHJNGGY-UMVBOHGHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1c(CO[C@@H]2C=CO[C@H](CO)[C@@H]2O)nc3ccc(cc13)C(O)=O |
| SMILES | CACTVS | 3.385 | Cn1c(CO[CH]2C=CO[CH](CO)[CH]2O)nc3ccc(cc13)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c2cc(ccc2nc1CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c2cc(ccc2nc1COC3C=COC(C3O)CO)C(=O)O |
