RUG
Summary
| Name: | 1-beta-D-glucopyranosyl-4-(hydroxymethyl)-1H-1,2,3-triazole |
| Synonyms: | 1-beta-D-glucosyl-4-(hydroxymethyl)-1H-1,2,3-triazole 1-D-glucosyl-4-(hydroxymethyl)-1H-1,2,3-triazole; 1-glucosyl-4-(hydroxymethyl)-1H-1,2,3-triazole |
| Formula: | C9 H15 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 261.232 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-beta-D-glucopyranosyl-4-(hydroxymethyl)-1H-1,2,3-triazole |
| OpenEye OEToolkits | 1.5.0 | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | n1nn(cc1CO)C2OC(C(O)C(O)C2O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(CO)nn2 |
| SMILES | CACTVS | 3.341 | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(CO)nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(nnn1C2C(C(C(C(O2)CO)O)O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C9H15N3O6/c13-2-4-1-12(11-10-4)9-8(17)7(16)6(15)5(3-14)18-9/h1,5-9,13-17H,2-3H2/t5-,6-,7+,8-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | BHGZOVXPACYZLI-SYHAXYEDSA-N |
