YL4
Summary
| Name: | [(R)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid |
| Formula: | C22 H20 N3 O4 P S |
| Formal charge: | 0 |
| Formula weight: | 453.451 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(R)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid |
| OpenEye OEToolkits | 2.0.4 | [(~{R})-2,3-dihydro-1-benzofuran-5-yl-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(ccc2c1CCO2)C(Nc3ncnc4sc(cc34)c5ccc(cc5)C)P(O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H20N3O4PS/c1-13-2-4-14(5-3-13)19-11-17-20(23-12-24-22(17)31-19)25-21(30(26,27)28)16-6-7-18-15(10-16)8-9-29-18/h2-7,10-12,21H,8-9H2,1H3,(H,23,24,25)(H2,26,27,28)/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | ORNKDTLGUAHCGN-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)c2sc3ncnc(N[C@@H](c4ccc5OCCc5c4)[P](O)(O)=O)c3c2 |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1)c2sc3ncnc(N[CH](c4ccc5OCCc5c4)[P](O)(O)=O)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](c4ccc5c(c4)CCO5)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(c4ccc5c(c4)CCO5)P(=O)(O)O |
