A1C1E
Summary
| Name: | {[(2-{3-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) |
| Formula: | C21 H19 F N4 O8 P2 S |
| Formal charge: | 0 |
| Formula weight: | 568.408 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | {[(2-{3-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) |
| OpenEye OEToolkits | 3.1.0.0 | [[[2-[3-[(3-fluoranyl-4-methoxy-phenyl)carbamoyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphono-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COc1ccc(cc1F)NC(=O)c1cccc(c1)c1nc(NC(P(=O)(O)O)P(=O)(O)O)c2ccsc2n1 |
| InChI | InChI | 1.06 | InChI=1S/C21H19FN4O8P2S/c1-34-16-6-5-13(10-15(16)22)23-19(27)12-4-2-3-11(9-12)17-24-18(14-7-8-37-20(14)25-17)26-21(35(28,29)30)36(31,32)33/h2-10,21H,1H3,(H,23,27)(H,24,25,26)(H2,28,29,30)(H2,31,32,33) |
| InChIKey | InChI | 1.06 | XPPGEOUCUMGOGK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(NC(=O)c2cccc(c2)c3nc(NC([P](O)(O)=O)[P](O)(O)=O)c4ccsc4n3)cc1F |
| SMILES | CACTVS | 3.385 | COc1ccc(NC(=O)c2cccc(c2)c3nc(NC([P](O)(O)=O)[P](O)(O)=O)c4ccsc4n3)cc1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COc1ccc(cc1F)NC(=O)c2cccc(c2)c3nc(c4ccsc4n3)NC(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1ccc(cc1F)NC(=O)c2cccc(c2)c3nc(c4ccsc4n3)NC(P(=O)(O)O)P(=O)(O)O |
