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RR3

概要
表記:1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide
組成式:C15 H14 N6 O2 S
電荷:0
化学式量:342.376 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.011-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide
OpenEye OEToolkits2.0.71-[4-(cyanomethyl)phenyl]-~{N}-(1-methylpyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01N#CCc1ccc(cc1)CS(=O)(=O)Nc1ncnc2cnn(C)c12
InChIInChI1.06InChI=1S/C15H14N6O2S/c1-21-14-13(8-19-21)17-10-18-15(14)20-24(22,23)9-12-4-2-11(3-5-12)6-7-16/h2-5,8,10H,6,9H2,1H3,(H,17,18,20)
InChIKeyInChI1.06MNVMBEGUZDUKJW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1ncc2ncnc(N[S](=O)(=O)Cc3ccc(CC#N)cc3)c12
SMILESCACTVS3.385Cn1ncc2ncnc(N[S](=O)(=O)Cc3ccc(CC#N)cc3)c12
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1c2c(cn1)ncnc2NS(=O)(=O)Cc3ccc(cc3)CC#N
SMILESOpenEye OEToolkits2.0.7Cn1c2c(cn1)ncnc2NS(=O)(=O)Cc3ccc(cc3)CC#N

222415

件を2024-07-10に公開中

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