GG9
Summary
| Name: | (3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID |
| Formula: | C10 H14 F2 O14 P2 |
| Formal charge: | 0 |
| Formula weight: | 458.154 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,4S,5R)-5-[(1R)-1-carboxy-2,2-difluoro-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (3R,4S,5R)-5-[(2R)-1,1-difluoro-3-hydroxy-3-oxo-2-phosphonooxy-propan-2-yl]oxy-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)C(OP(=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1[C@@H](CC(=C[C@H]1O[P](O)(O)=O)C(O)=O)O[C@](O[P](O)(O)=O)(C(F)F)C(O)=O |
| SMILES | CACTVS | 3.341 | O[CH]1[CH](CC(=C[CH]1O[P](O)(O)=O)C(O)=O)O[C](O[P](O)(O)=O)(C(F)F)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O[C@](C(F)F)(C(=O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)OC(C(F)F)(C(=O)O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H14F2O14P2/c11-8(12)10(9(16)17,26-28(21,22)23)24-4-1-3(7(14)15)2-5(6(4)13)25-27(18,19)20/h2,4-6,8,13H,1H2,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)/t4-,5-,6+,10+/m1/s1 |
| InChIKey | InChI | 1.03 | OHXHNRRSMKIHDJ-VFWNUGQXSA-N |
