DF4
Summary
| Name: | (3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4,5,6-tetrahydropyranium-2-carboxylate |
| Formula: | C11 H16 F N O8 |
| Formal charge: | 0 |
| Formula weight: | 309.245 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4,5,6-tetrahydropyranium-2-carboxylate (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | (2R,3R,4R,5R)-3-acetamido-5-fluoranyl-4-oxidanyl-2-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-]C(=O)C1=[O+]C(C(NC(=O)C)C(O)C1F)C(O)C(O)CO |
| InChI | InChI | 1.03 | InChI=1S/C11H16FNO8/c1-3(15)13-6-8(18)5(12)9(11(19)20)21-10(6)7(17)4(16)2-14/h4-8,10,14,16-18H,2H2,1H3,(H-,13,15,19,20)/t4-,5-,6-,7-,8+,10-/m1/s1 |
| InChIKey | InChI | 1.03 | OXSMZBYWMIZHJQ-LNSOWFDVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(=[O+][C@H]1[C@H](O)[C@H](O)CO)C([O-])=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](F)C(=[O+][CH]1[CH](O)[CH](O)CO)C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)N[C@@H]1[C@H]([C@H](C(=[O+][C@H]1[C@@H]([C@@H](CO)O)O)C(=O)[O-])F)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)NC1C(C(C(=[O+]C1C(C(CO)O)O)C(=O)[O-])F)O |
