P2H
Summary
| Name: | 1-(2-hydroxy-2,2-diphosphonoethyl)-3-phenylpyridinium |
| Formula: | C13 H16 N O7 P2 |
| Formal charge: | 1 |
| Formula weight: | 360.216 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 1-(2-hydroxy-2,2-diphosphonoethyl)-3-phenylpyridinium |
| OpenEye OEToolkits | 1.6.1 | [1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphono-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=P(O)(O)C(O)(P(=O)(O)O)C[n+]2cccc(c1ccccc1)c2 |
| SMILES_CANONICAL | CACTVS | 3.352 | OC(C[n+]1cccc(c1)c2ccccc2)([P](O)(O)=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.352 | OC(C[n+]1cccc(c1)c2ccccc2)([P](O)(O)=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)c2ccc[n+](c2)CC(O)(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)c2ccc[n+](c2)CC(O)(P(=O)(O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H15NO7P2/c15-13(22(16,17)18,23(19,20)21)10-14-8-4-7-12(9-14)11-5-2-1-3-6-11/h1-9,15H,10H2,(H3-,16,17,18,19,20,21)/p+1 |
| InChIKey | InChI | 1.03 | ZYEONEYSNIUGRA-UHFFFAOYSA-O |
