A1A05
Summary
| Name: | {[(6-{4-[(1R)-2,2-difluorocyclopropyl]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) |
| Formula: | C16 H15 F2 N3 O6 P2 S |
| Formal charge: | 0 |
| Formula weight: | 477.316 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {[(6-{4-[(1R)-2,2-difluorocyclopropyl]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) |
| OpenEye OEToolkits | 2.0.7 | [[[6-[4-[(1~{S})-2,2-bis(fluoranyl)cyclopropyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphono-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)C(Nc1ncnc2sc(cc12)c1ccc(cc1)C1CC1(F)F)P(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C16H15F2N3O6P2S/c17-16(18)6-11(16)8-1-3-9(4-2-8)12-5-10-13(19-7-20-14(10)30-12)21-15(28(22,23)24)29(25,26)27/h1-5,7,11,15H,6H2,(H,19,20,21)(H2,22,23,24)(H2,25,26,27) |
| InChIKey | InChI | 1.06 | VVDXYOLRKZUNHL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)[C@H]4CC4(F)F)[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)[CH]4CC4(F)F)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)[C@@H]4CC4(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)C4CC4(F)F |
