A1JEE
Summary
| Name: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[3-[(2~{S})-1-methylpyrrolidin-2-yl]pyridin-1-yl]oxane-3,4,5-triol |
| Formula: | C16 H25 N2 O5 |
| Formal charge: | 1 |
| Formula weight: | 325.38 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[3-[(2~{S})-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H25N2O5/c1-17-6-3-5-11(17)10-4-2-7-18(8-10)16-15(22)14(21)13(20)12(9-19)23-16/h2,4,7-8,11-16,19-22H,3,5-6,9H2,1H3/q+1/t11-,12+,13+,14-,15+,16+/m0/s1 |
| InChIKey | InChI | 1.06 | VGLQACXVSVKVQW-RCZWDNKTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC[C@H]1c2ccc[n+](c2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | CN1CCC[CH]1c2ccc[n+](c2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCC[C@H]1c2ccc[n+](c2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCCC1c2ccc[n+](c2)C3C(C(C(C(O3)CO)O)O)O |
