XRJ
Summary
| Name: | 2-[(2S,3R,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide |
| Formula: | C13 H26 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 274.357 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 2-[(2S,3R,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H26N2O4/c1-3-4-5-6-15-9(7-11(17)14-2)12(18)13(19)10(15)8-16/h9-10,12-13,16,18-19H,3-8H2,1-2H3,(H,14,17)/t9-,10+,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | NZYWNYJYZSBEBH-XKAARJIMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1CC(=O)NC |
| SMILES | CACTVS | 3.385 | CCCCCN1[CH](CO)[CH](O)[CH](O)[CH]1CC(=O)NC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCN1[C@H]([C@H]([C@@H]([C@H]1CO)O)O)CC(=O)NC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCN1C(C(C(C1CO)O)O)CC(=O)NC |
