YL5
Summary
| Name: | [(1R)-2-(3-fluorophenyl)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethyl]phosphonic acid |
| Formula: | C21 H19 F N3 O3 P S |
| Formal charge: | 0 |
| Formula weight: | 443.431 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1R)-2-(3-fluorophenyl)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethyl]phosphonic acid |
| OpenEye OEToolkits | 2.0.4 | [(1~{R})-2-(3-fluorophenyl)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(cccc1F)CC(P(O)(=O)O)Nc2ncnc3c2cc(s3)c4ccc(cc4)C |
| InChI | InChI | 1.03 | InChI=1S/C21H19FN3O3PS/c1-13-5-7-15(8-6-13)18-11-17-20(23-12-24-21(17)30-18)25-19(29(26,27)28)10-14-3-2-4-16(22)9-14/h2-9,11-12,19H,10H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | ASWGUDOBPNZODI-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4cccc(F)c4)[P](O)(O)=O)c3c2 |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4cccc(F)c4)[P](O)(O)=O)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc4cccc(c4)F)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4cccc(c4)F)P(=O)(O)O |
