KFA
Summary
| Name: | [(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid |
| Formula: | C21 H20 N3 O3 P S |
| Formal charge: | 0 |
| Formula weight: | 425.441 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid |
| OpenEye OEToolkits | 2.0.6 | [(1~{R})-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenyl-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c31c(ncnc1sc(c2ccc(C)cc2)c3)NC(Cc4ccccc4)P(O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | UYKRLVOVLULTHW-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4ccccc4)[P](O)(O)=O)c3c2 |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P(=O)(O)O |
