UNR
Summary
| Name: | 3-(2-hydroxy-2,2-diphosphonoethyl)-1-methylpyridinium |
| Formula: | C8 H14 N O7 P2 |
| Formal charge: | 1 |
| Formula weight: | 298.147 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(2-hydroxy-2,2-diphosphonoethyl)-1-methylpyridinium |
| OpenEye OEToolkits | 1.7.2 | [2-(1-methylpyridin-1-ium-3-yl)-1-oxidanyl-1-phosphono-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)C(O)(P(=O)(O)O)Cc1ccc[n+](c1)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[n+]1cccc(CC(O)([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES | CACTVS | 3.370 | C[n+]1cccc(CC(O)([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C[n+]1cccc(c1)CC(O)(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | C[n+]1cccc(c1)CC(O)(P(=O)(O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H13NO7P2/c1-9-4-2-3-7(6-9)5-8(10,17(11,12)13)18(14,15)16/h2-4,6,10H,5H2,1H3,(H3-,11,12,13,14,15,16)/p+1 |
| InChIKey | InChI | 1.03 | BBNRLGQPSIXFHZ-UHFFFAOYSA-O |
