3YQ
Summary
| Name: | {[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid) |
| Formula: | C7 H12 N2 O6 P2 |
| Formal charge: | 0 |
| Formula weight: | 282.128 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid) |
| OpenEye OEToolkits | 1.7.6 | [[(3-methylpyridin-2-yl)amino]-phosphono-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)C(Nc1ncccc1C)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H12N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15) |
| InChIKey | InChI | 1.03 | NAIJOBGUXRHQJW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccnc1NC([P](O)(O)=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | Cc1cccnc1NC([P](O)(O)=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O |
