YS4
Summary
Name: | [({4-[4-(propan-2-yloxy)phenyl]pyridin-2-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 | [({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid) |
OpenEye OEToolkits | 1.7.6 | [phosphono-[[4-(4-propan-2-yloxyphenyl)pyridin-2-yl]amino]methyl]phosphonic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)C(Nc1nccc(c1)c2ccc(OC(C)C)cc2)P(=O)(O)O |
InChI | InChI | 1.03 | InChI=1S/C15H20N2O7P2/c1-10(2)24-13-5-3-11(4-6-13)12-7-8-16-14(9-12)17-15(25(18,19)20)26(21,22)23/h3-10,15H,1-2H3,(H,16,17)(H2,18,19,20)(H2,21,22,23) |
InChIKey | InChI | 1.03 | DTXBFSJBRGLOHO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c2 |
SMILES | CACTVS | 3.370 | CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)Oc1ccc(cc1)c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)Oc1ccc(cc1)c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O |