H0I
概要
| 表記: | 4-(3-{4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]butoxy}phenyl)butanoic acid |
| 組成式: | C20 H28 N4 O4 |
| 電荷: | 0 |
| 化学式量: | 388.461 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 | 4-(3-{4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]butoxy}phenyl)butanoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-[3-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]phenyl]butanoic 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(N)c1OCCCCOc1cc(CCCC(=O)O)ccc1 |
| InChI | InChI | 1.03 | InChI=1S/C20H28N4O4/c1-2-16-18(19(21)24-20(22)23-16)28-12-4-3-11-27-15-9-5-7-14(13-15)8-6-10-17(25)26/h5,7,9,13H,2-4,6,8,10-12H2,1H3,(H,25,26)(H4,21,22,23,24) |
| InChIKey | InChI | 1.03 | KNOJEXXGRAUIJA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCCOc2cccc(CCCC(O)=O)c2 |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCCOc2cccc(CCCC(O)=O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCCOc2cccc(c2)CCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCCOc2cccc(c2)CCCC(=O)O |
