G2I
Summary
| Name: | (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside |
| Synonyms: | Cellotriose-like isofagomine Cellobiosyl isofagomine |
| Formula: | C18 H33 N O13 |
| Formal charge: | 0 |
| Formula weight: | 471.454 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside |
| OpenEye OEToolkits | 1.5.0 | (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O(C1C(O)CNCC1CO)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1CNC[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O |
| SMILES | CACTVS | 3.341 | OC[CH]1CNC[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H]([C@H]([C@@H](CN1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C(CN1)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C18H33NO13/c20-3-6-1-19-2-7(23)15(6)31-18-14(28)12(26)16(9(5-22)30-18)32-17-13(27)11(25)10(24)8(4-21)29-17/h6-28H,1-5H2/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | ZIMIYDWQNDRGNF-IONZOCAKSA-N |
