HWI
概要
表記: | 1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}-4-methylphenyl)azetidine-3-carboxylic acid |
組成式: | C20 H27 N5 O4 |
電荷: | 0 |
化学式量: | 401.459 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 | 1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}-4-methylphenyl)azetidine-3-carboxylic acid |
OpenEye OEToolkits | 2.0.7 | 1-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]-4-methyl-phenyl]azetidine-3-carboxylic 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)c1OCCCOc1cc(C)ccc1N1CC(C1)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C20H27N5O4/c1-3-14-17(18(21)24-20(22)23-14)29-8-4-7-28-16-9-12(2)5-6-15(16)25-10-13(11-25)19(26)27/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3,(H,26,27)(H4,21,22,23,24) |
InChIKey | InChI | 1.03 | QAGOTVUCIFWFPR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2cc(C)ccc2N3CC(C3)C(O)=O |
SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2cc(C)ccc2N3CC(C3)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2cc(ccc2N3CC(C3)C(=O)O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2cc(ccc2N3CC(C3)C(=O)O)C |