WPJ
概要
| 表記: | (2R)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid |
| 組成式: | C19 H24 F2 N4 O4 |
| 電荷: | 0 |
| 化学式量: | 410.415 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 | (2R)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methyl]-3,3-bis(fluoranyl)propanoic 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 | CCc1nc(N)nc(c1OCCCOc2cccc(CC(C(F)F)C(O)=O)c2)N |
| InChI | InChI | 1.03 | InChI=1S/C19H24F2N4O4/c1-2-14-15(17(22)25-19(23)24-14)29-8-4-7-28-12-6-3-5-11(9-12)10-13(16(20)21)18(26)27/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3,(H,26,27)(H4,22,23,24,25)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | QMHPAIITCHQDEY-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2cccc(C[C@@H](C(F)F)C(O)=O)c2 |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2cccc(C[CH](C(F)F)C(O)=O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)C[C@@H](C(F)F)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)CC(C(F)F)C(=O)O |
