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JQ9

Summary
Name:8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione
Synonyms:istradefylline
Formula:C20 H24 N4 O4
Formal charge:0
Formula weight:384.429 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.78-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
InChIKeyInChI1.06IQVRBWUUXZMOPW-PKNBQFBNSA-N
SMILES_CANONICALCACTVS3.385CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(OC)c(OC)c3)n(C)c2C1=O
SMILESCACTVS3.385CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(OC)c3)n(C)c2C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3)OC)OC)C)C(=O)N(C1=O)CC
SMILESOpenEye OEToolkits2.0.7CCN1c2c(n(c(n2)C=Cc3ccc(c(c3)OC)OC)C)C(=O)N(C1=O)CC

224201

PDB entries from 2024-08-28

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