GI4
Summary
| Name: | METHYL ACETIC ACID-SUBSTITUTED GLUCOIMIDAZOLE |
| Formula: | C10 H15 N2 O6 |
| Formal charge: | 1 |
| Formula weight: | 259.236 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5R,6R,7S,8S)-2-(carboxymethyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium |
| OpenEye OEToolkits | 1.5.0 | 2-[(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)Cc1c[n+]2c(n1)C(O)C(O)C(O)C2CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(CC(O)=O)c[n+]12 |
| SMILES | CACTVS | 3.341 | OC[CH]1[CH](O)[CH](O)[CH](O)c2[nH]c(CC(O)=O)c[n+]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c([nH]c2[n+]1[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c([nH]c2[n+]1C(C(C(C2O)O)O)CO)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H14N2O6/c13-3-5-7(16)8(17)9(18)10-11-4(1-6(14)15)2-12(5)10/h2,5,7-9,13,16-18H,1,3H2,(H,14,15)/p+1/t5-,7-,8+,9-/m1/s1 |
| InChIKey | InChI | 1.03 | FOWXVHLJDQDRHS-BUJSFMDZSA-O |
