LI5
Summary
| Name: | 2-HYDROXY-4,5-DIOXOHEPTYL HYDROGEN PHOSPHONATE |
| Formula: | C7 H13 O6 P |
| Formal charge: | 0 |
| Formula weight: | 224.148 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-2-hydroxy-4,5-dioxoheptyl hydrogen (R)-phosphonate |
| OpenEye OEToolkits | 1.5.0 | [(2R)-2-hydroxy-4,5-dioxo-heptoxy]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)OCC(O)CC(=O)C(=O)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC(=O)C(=O)C[C@@H](O)CO[P@@H](O)=O |
| SMILES | CACTVS | 3.341 | CCC(=O)C(=O)C[CH](O)CO[PH](O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC(=O)C(=O)C[C@H](CO[P@H](=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(=O)C(=O)CC(COP(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H13O6P/c1-2-6(9)7(10)3-5(8)4-13-14(11)12/h5,8,14H,2-4H2,1H3,(H,11,12)/t5-/m1/s1 |
| InChIKey | InChI | 1.03 | PYYIHKXJWNSAKF-RXMQYKEDSA-N |
