KIF
Summary
| Name: | KIFUNENSINE |
| Formula: | C8 H12 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 232.191 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)hexahydroimidazo[1,2-a]pyridine-2,3-dione |
| OpenEye OEToolkits | 1.5.0 | (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C(=O)NC2N1C(C(O)C(O)C2O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2NC(=O)C(=O)N12 |
| SMILES | CACTVS | 3.341 | OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2NC(=O)C(=O)N12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H]2N1C(=O)C(=O)N2)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C1C(C(C(C2N1C(=O)C(=O)N2)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1 |
| InChIKey | InChI | 1.03 | OIURYJWYVIAOCW-PQMKYFCFSA-N |
