ISX
Summary
| Name: | (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucopyranoside |
| Synonyms: | GLUCOSE BETA-1,3-ISOFAGAMINE (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucoside; (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl D-glucoside; (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl glucoside |
| Formula: | C12 H23 N O8 |
| Formal charge: | 0 |
| Formula weight: | 309.313 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucopyranoside |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O(C1CNCC(CO)C1O)C2OC(C(O)C(O)C2O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1CNC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | OC[CH]1CNC[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H]([C@H]([C@@H](CN1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C(CN1)OC2C(C(C(C(O2)CO)O)O)O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C12H23NO8/c14-3-5-1-13-2-6(8(5)16)20-12-11(19)10(18)9(17)7(4-15)21-12/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | BEXVSXHKIARRKH-FYKVHUBJSA-N |
