JD1
Summary
| Name: | [({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid) |
| Formula: | C15 H20 N2 O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 402.276 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid) |
| OpenEye OEToolkits | 1.7.6 | [phosphono-[[5-(4-propan-2-yloxyphenyl)pyridin-3-yl]amino]methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)C(Nc1cc(cnc1)c2ccc(OC(C)C)cc2)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H20N2O7P2/c1-10(2)24-14-5-3-11(4-6-14)12-7-13(9-16-8-12)17-15(25(18,19)20)26(21,22)23/h3-10,15,17H,1-2H3,(H2,18,19,20)(H2,21,22,23) |
| InChIKey | InChI | 1.03 | AEYMCQCOKHXTEC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1ccc(cc1)c2cncc(NC([P](O)(O)=O)[P](O)(O)=O)c2 |
| SMILES | CACTVS | 3.385 | CC(C)Oc1ccc(cc1)c2cncc(NC([P](O)(O)=O)[P](O)(O)=O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)Oc1ccc(cc1)c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)Oc1ccc(cc1)c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O)O |
