9SP
Summary
| Name: | (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-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})-1,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-c arboxylic 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)-1,3-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})-1,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-c arboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(C1(OC(C(O)CCO)C(C(C1F)O)NC(=O)C)F)=O |
| InChI | InChI | 1.03 | InChI=1S/C11H17F2NO7/c1-4(16)14-6-7(18)9(12)11(13,10(19)20)21-8(6)5(17)2-3-15/h5-9,15,17-18H,2-3H2,1H3,(H,14,16)(H,19,20)/t5-,6-,7-,8+,9-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | SVILRGMXTMNWJP-XYLHZXCYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](F)(O[C@H]1[C@H](O)CCO)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](F)[C](F)(O[CH]1[CH](O)CCO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N[C@@H]1[C@H]([C@H]([C@@](O[C@H]1[C@@H](CCO)O)(C(=O)O)F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC1C(C(C(OC1C(CCO)O)(C(=O)O)F)F)O |
