9SM
Summary
Name: | (2R,3R,4R,5R,6S)-5-acetamido-6-[(2S)-2,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid |
Synonyms: | (2~{R},3~{R},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{S})-2,3-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,6S)-5-(acetylamino)-6-[(2S)-2,3-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~{S})-5-acetamido-6-[(2~{S})-2,3-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(CC(CO)O)C(C(C1F)O)NC(=O)C)F)=O |
InChI | InChI | 1.03 | InChI=1S/C11H17F2NO7/c1-4(16)14-7-6(2-5(17)3-15)21-11(13,10(19)20)9(12)8(7)18/h5-9,15,17-18H,2-3H2,1H3,(H,14,16)(H,19,20)/t5-,6-,7-,8+,9+,11+/m0/s1 |
InChIKey | InChI | 1.03 | NDXUMNONGSWWQV-QYKRXNJRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](F)(O[C@H]1C[C@H](O)CO)C(O)=O |
SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](F)[C](F)(O[CH]1C[CH](O)CO)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N[C@H]1[C@@H](O[C@]([C@@H]([C@@H]1O)F)(C(=O)O)F)C[C@@H](CO)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC1C(OC(C(C1O)F)(C(=O)O)F)CC(CO)O |