JD5
Summary
| Name: | [({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid) |
| Formula: | C15 H18 N2 O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 400.26 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid) |
| OpenEye OEToolkits | 1.7.6 | [[[5-(4-cyclopropyloxyphenyl)pyridin-3-yl]amino]-phosphono-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)C(Nc1cc(cnc1)c3ccc(OC2CC2)cc3)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23) |
| InChIKey | InChI | 1.03 | QCLQOQRSHDMFKS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[P](O)(=O)C(Nc1cncc(c1)c2ccc(OC3CC3)cc2)[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | O[P](O)(=O)C(Nc1cncc(c1)c2ccc(OC3CC3)cc2)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O)O)OC3CC3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O)O)OC3CC3 |
