035
Summary
| Name: | (2S)-2,7-bis(phosphonooxy)heptanoic acid |
| Formula: | C7 H16 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 322.143 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2,7-bis(phosphonooxy)heptanoic acid |
| OpenEye OEToolkits | 1.7.0 | (2S)-2,7-diphosphonooxyheptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(OP(=O)(O)O)CCCCCOP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)[C@H](CCCCCO[P](O)(O)=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | OC(=O)[CH](CCCCCO[P](O)(O)=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C(CC[C@@H](C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C(CCC(C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H16O10P2/c8-7(9)6(17-19(13,14)15)4-2-1-3-5-16-18(10,11)12/h6H,1-5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)/t6-/m0/s1 |
| InChIKey | InChI | 1.03 | OZYHUBGACYJJJF-LURJTMIESA-N |
