3-but-3-enyl-8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 3-but-3-enyl-8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3-but-3-enyl-8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 3-but-3-enyl-8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 3-but-3-enyl-8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3-but-3-enyl-8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-1-propargyl-xanthine Formula: C23H22N4O4 MolecularWeight: 418.44518

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2CCC=C)CC#C)C#CC3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2CCC=C)CC#C)C#CC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C23H22N4O4/c1-6-8-14-26-21-20(22(28)27(13-7-2)23(26)29)25(3)19(24-21)12-10-16-9-11-17(30-4)18(15-16)31-5/h2,6,9,11,15H,1,8,13-14H2,3-5H3