FV9
Summary
| Name: | {[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) |
| Formula: | C20 H17 F N4 O7 P2 S |
| Formal charge: | 0 |
| Formula weight: | 538.383 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) |
| OpenEye OEToolkits | 2.0.6 | [[[2-[3-[(4-fluorophenyl)carbonylamino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphono-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(O)(=O)C(P(O)(O)=O)Nc2c1c(scc1)nc(n2)c3cc(ccc3)NC(c4ccc(F)cc4)=O |
| InChI | InChI | 1.03 | InChI=1S/C20H17FN4O7P2S/c21-13-6-4-11(5-7-13)18(26)22-14-3-1-2-12(10-14)16-23-17(15-8-9-35-19(15)24-16)25-20(33(27,28)29)34(30,31)32/h1-10,20H,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32) |
| InChIKey | InChI | 1.03 | LIRGVHIAOLGZJX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)C(Nc1nc(nc2sccc12)c3cccc(NC(=O)c4ccc(F)cc4)c3)[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)C(Nc1nc(nc2sccc12)c3cccc(NC(=O)c4ccc(F)cc4)c3)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)NC(=O)c2ccc(cc2)F)c3nc(c4ccsc4n3)NC(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)NC(=O)c2ccc(cc2)F)c3nc(c4ccsc4n3)NC(P(=O)(O)O)P(=O)(O)O |
