9T7
Summary
| Name: | (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid |
| Synonyms: | (2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxa ne-2-carboxylic acid |
| Formula: | C11 H17 F2 N O7 |
| Formal charge: | 0 |
| Formula weight: | 313.252 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,4R,5R,6R)-5-(acetylamino)-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxa ne-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(C1(OC(C(C(C)O)O)C(C(C1F)O)NC(=O)C)F)=O |
| InChI | InChI | 1.03 | InChI=1S/C11H17F2NO7/c1-3(15)6(17)8-5(14-4(2)16)7(18)9(12)11(13,21-8)10(19)20/h3,5-9,15,17-18H,1-2H3,(H,14,16)(H,19,20)/t3-,5-,6-,7-,8-,9-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | PRVRMQAFLBOHCL-GEFXCWNQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@H](O)[C@@H]1O[C@](F)([C@H](F)[C@H](O)[C@H]1NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](O)[CH]1O[C](F)([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@@](O1)(C(=O)O)F)F)O)NC(=O)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(C1C(C(C(C(O1)(C(=O)O)F)F)O)NC(=O)C)O)O |
