9TM
Summary
| Name: | (2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-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,4R,5R)-3-(acetylamino)-6-carboxy-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyranium (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C=1C(F)C(C(C([O+]=1)C(O)C(C)O)NC(=O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C11H16FNO7/c1-3(14)7(16)10-6(13-4(2)15)8(17)5(12)9(20-10)11(18)19/h3,5-8,10,14,16-17H,1-2H3,(H-,13,15,18,19)/p+1/t3-,5-,6-,7-,8+,10-/m1/s1 |
| InChIKey | InChI | 1.03 | DTEWGJXDNGDFKL-IHBVAVKPSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@H](O)[C@@H]1[O+]=C([C@H](F)[C@H](O)[C@H]1NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](O)[CH]1[O+]=C([CH](F)[CH](O)[CH]1NC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H](C(=[O+]1)C(=O)O)F)O)NC(=O)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(C1C(C(C(C(=[O+]1)C(=O)O)F)O)NC(=O)C)O)O |
