IMB
Summary
| Name: | [(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID |
| Synonyms: | (3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE |
| Formula: | C10 H12 N2 O6 P2 |
| Formal charge: | 0 |
| Formula weight: | 318.16 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(isoquinolin-1-ylamino)methanediyl]bis(phosphonic acid) |
| OpenEye OEToolkits | 1.5.0 | [(isoquinolin-1-ylamino)-phosphono-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)C(Nc2nccc1ccccc12)P(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | O[P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)ccnc2NC(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)ccnc2NC(P(=O)(O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18) |
| InChIKey | InChI | 1.03 | JPVMIOWESIQIGB-UHFFFAOYSA-N |
