M2Y
概要
| 表記: | [(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid |
| 組成式: | C21 H19 Cl N3 O3 P S |
| 電荷: | 0 |
| 化学式量: | 459.886 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | [(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid |
| OpenEye OEToolkits | 2.0.7 | [(1~{S})-1-[[6-(3-chloranyl-4-methyl-phenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenyl-ethyl]phosphonic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | c1(ncnc3c1cc(c2cc(Cl)c(C)cc2)s3)NC(Cc4ccccc4)P(O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | FHHLLOYGUMAOOP-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1Cl)c2sc3ncnc(N[C@H](Cc4ccccc4)[P](O)(O)=O)c3c2 |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1Cl)c2sc3ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)N[C@H](Cc4ccccc4)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P(=O)(O)O |
