RC1
Summary
| Name: | [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID |
| Formula: | C10 H16 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 406.174 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (3R,4S,5R)-4-hydroxy-5-[(2R)-1-hydroxy-1-oxo-2-phosphono-propan-2-yl]oxy-3-phosphonooxy-cyclohexene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)(P(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@](O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O)(C(O)=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | C[C](O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O)(C(O)=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@](C(=O)O)(O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)O)(OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H16O13P2/c1-10(9(14)15,24(16,17)18)22-5-2-4(8(12)13)3-6(7(5)11)23-25(19,20)21/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10-/m1/s1 |
| InChIKey | InChI | 1.03 | HUOJJMMXOWLGJU-QGOVLLJGSA-N |
