KGB
Summary
| Name: | (2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol |
| Formula: | C15 H23 N O5 |
| Formal charge: | 0 |
| Formula weight: | 297.347 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H23NO5/c17-9-12-14(19)15(20)13(18)8-16(12)6-7-21-10-11-4-2-1-3-5-11/h1-5,12-15,17-20H,6-10H2/t12-,13?,14-,15+/m0/s1 |
| InChIKey | InChI | 1.03 | IKHOHXBNNLDFIX-AVOUXACISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCOCc2ccccc2 |
| SMILES | CACTVS | 3.385 | OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCOCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COCCN2CC([C@H]([C@H]([C@@H]2CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COCCN2CC(C(C(C2CO)O)O)O |
