EII
概要
| 表記: | 3-(2-{3-[(2,4-diamino-6-cyclohexylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid |
| 組成式: | C22 H30 N4 O4 |
| 電荷: | 0 |
| 化学式量: | 414.498 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 | 3-(2-{3-[(2,4-diamino-6-cyclohexylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[2-[3-[2,4-bis(azanyl)-6-cyclohexyl-pyrimidin-5-yl]oxypropoxy]phenyl]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 | Nc1nc(C2CCCCC2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 |
| InChI | InChI | 1.06 | InChI=1S/C22H30N4O4/c23-21-20(19(25-22(24)26-21)16-8-2-1-3-9-16)30-14-6-13-29-17-10-5-4-7-15(17)11-12-18(27)28/h4-5,7,10,16H,1-3,6,8-9,11-14H2,(H,27,28)(H4,23,24,25,26) |
| InChIKey | InChI | 1.06 | LMSJEWOKYLUOAL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)C3CCCCC3 |
| SMILES | CACTVS | 3.385 | Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)C3CCCCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)C3CCCCC3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)C3CCCCC3 |
