A1C39
Summary
| Name: | (2R)-2-acetyl-3-oxo-4-phosphonobutanoic acid |
| Formula: | C6 H9 O7 P |
| Formal charge: | 0 |
| Formula weight: | 224.105 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R)-2-acetyl-3-oxo-4-phosphonobutanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-2-ethanoyl-3-oxidanylidene-4-phosphono-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(CP(=O)(O)O)C(C(=O)O)C(C)=O |
| InChI | InChI | 1.06 | InChI=1S/C6H9O7P/c1-3(7)5(6(9)10)4(8)2-14(11,12)13/h5H,2H2,1H3,(H,9,10)(H2,11,12,13)/t5-/m1/s1 |
| InChIKey | InChI | 1.06 | YUDVARYOJGDWES-RXMQYKEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)[C@@H](C(O)=O)C(=O)C[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)[CH](C(O)=O)C(=O)C[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(=O)[C@H](C(=O)CP(=O)(O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(=O)C(C(=O)CP(=O)(O)O)C(=O)O |
