NI9
Summary
| Name: | 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM |
| Formula: | C7 H11 F N O7 P2 |
| Formal charge: | 1 |
| Formula weight: | 302.111 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-fluoro-1-(2-hydroxy-2,2-diphosphonoethyl)pyridinium |
| OpenEye OEToolkits | 1.5.0 | [2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-phosphono-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1ccc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(C[n+]1cccc(F)c1)([P](O)(O)=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | OC(C[n+]1cccc(F)c1)([P](O)(O)=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O)F |
| InChI | InChI | 1.03 | InChI=1S/C7H10FNO7P2/c8-6-2-1-3-9(4-6)5-7(10,17(11,12)13)18(14,15)16/h1-4,10H,5H2,(H3-,11,12,13,14,15,16)/p+1 |
| InChIKey | InChI | 1.03 | LSEAIOLITUIQJU-UHFFFAOYSA-O |
