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FTB

Summary
Name:N-{4-[1-(2-FLUOROBENZYL)-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YLMETHYL]-PHENYL}-ACETAMIDE
Synonyms:1-(2-FLUOROBENZYL)-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE
Formula:C25 H26 F N5 O3
Formal charge:0
Formula weight:463.504 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-(4-{[3-butyl-1-(2-fluorobenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}phenyl)acetamide
OpenEye OEToolkits1.5.0N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc1ccccc1CN3C(=O)N(c2nc(nc2C3=O)Cc4ccc(NC(=O)C)cc4)CCCC
SMILES_CANONICALCACTVS3.341CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(NC(C)=O)cc4)nc13
SMILESCACTVS3.341CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(NC(C)=O)cc4)nc13
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)Cc4ccccc4F
SMILESOpenEye OEToolkits1.5.0CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)Cc4ccccc4F
InChIInChI1.03InChI=1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
InChIKeyInChI1.03JHSHXKJSPVHPCJ-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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