9WM
Summary
| Name: | (2~{R},3~{R},5~{R})-3-acetamido-5-fluoranyl-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid |
| Formula: | C11 H17 F N O7 |
| Formal charge: | 1 |
| Formula weight: | 294.254 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,5R)-3-(acetylamino)-6-carboxy-5-fluoro-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyranium (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{R},5~{R})-3-acetamido-5-fluoranyl-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)C=1C(F)CC(C([O+]=1)C(O)C(CO)O)NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C11H16FNO7/c1-4(15)13-6-2-5(12)9(11(18)19)20-10(6)8(17)7(16)3-14/h5-8,10,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7-,8-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | JMALISIZGRCKCG-VRRGKTLJSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1C[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]1C[CH](F)C(=[O+][CH]1[CH](O)[CH](O)CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N[C@@H]1C[C@H](C(=[O+][C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC1CC(C(=[O+]C1C(C(CO)O)O)C(=O)O)F |
