W97
概要
表記: | 6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol |
組成式: | C12 H14 N4 O |
電荷: | 0 |
化学式量: | 230.266 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 | 6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol |
OpenEye OEToolkits | 2.0.7 | 5-ethynyl-3-pentan-3-yl-imidazo[4,5-b]pyrazin-2-ol |
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 | C#Cc1cnc2c(n1)n(c(n2)O)C(CC)CC |
InChI | InChI | 1.03 | InChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17) |
InChIKey | InChI | 1.03 | RSQGZEAXODVTOL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)n1c(O)nc2ncc(nc12)C#C |
SMILES | CACTVS | 3.385 | CCC(CC)n1c(O)nc2ncc(nc12)C#C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CC)n1c2c(ncc(n2)C#C)nc1O |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CC)n1c2c(ncc(n2)C#C)nc1O |