A1IO6
Summary
| Name: | (2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-2-(2-phenylethyl)piperidine-3,4,5-triol |
| Formula: | C14 H21 N O4 |
| Formal charge: | 0 |
| Formula weight: | 267.321 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-2-(2-phenylethyl)piperidine-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H21NO4/c16-9-14(7-6-10-4-2-1-3-5-10)13(19)12(18)11(17)8-15-14/h1-5,11-13,15-19H,6-9H2/t11-,12+,13-,14+/m0/s1 |
| InChIKey | InChI | 1.06 | UJNGRUVYUAYPHC-RFQIPJPRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@]1(CCc2ccccc2)NC[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[C]1(CCc2ccccc2)NC[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC[C@]2([C@H]([C@@H]([C@H](CN2)O)O)O)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCC2(C(C(C(CN2)O)O)O)CO |
