19D
Summary
| Name: | (1R,2R,3R,4R,5R,7R)-2-(acetylamino)-7-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid |
| 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 | (1R,2R,3R,4R,5R,7R)-2-(acetylamino)-7-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (1R,2R,3R,4R,5R,7R)-2-acetamido-7-[(1R)-1,2-bis(oxidanyl)ethyl]-4-fluoranyl-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C12OC(C(O1)C(NC(=O)C)C(O)C2F)C(O)CO |
| InChI | InChI | 1.03 | InChI=1S/C11H16FNO8/c1-3(15)13-5-6(17)9(12)11(10(18)19)20-7(4(16)2-14)8(5)21-11/h4-9,14,16-17H,2H2,1H3,(H,13,15)(H,18,19)/t4-,5-,6-,7-,8-,9-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | JCWSZUBTEOFKAD-DAXAGCIGSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@]2(O[C@H]([C@H](O)CO)[C@@H]1O2)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH]1[CH](O)[CH](F)[C]2(O[CH]([CH](O)CO)[CH]1O2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H]1[C@H]([C@H]([C@@]2(O[C@H]1[C@H](O2)[C@@H](CO)O)C(=O)O)F)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC1C(C(C2(OC1C(O2)C(CO)O)C(=O)O)F)O |
