CBQ
Summary
| Name: | [(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID |
| Synonyms: | [{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPHONATE |
| Formula: | C6 H9 Cl N2 O6 P2 |
| Formal charge: | 0 |
| Formula weight: | 302.546 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {[(5-chloropyridin-2-yl)amino]methanediyl}bis(phosphonic acid) |
| OpenEye OEToolkits | 1.5.0 | [[(5-chloropyridin-2-yl)amino]-phosphono-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)C(Nc1ncc(Cl)cc1)P(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15) |
| InChIKey | InChI | 1.03 | BNMYZGAZFGNKTH-UHFFFAOYSA-N |
