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

Systemtic Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-propan-2-yl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-isopropyl-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-propan-2-yl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-propan-2-yl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-isopropyl-7-methyl-1-propargyl-xanthine Formula: C22H22N4O4 MolecularWeight: 406.43448

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CC(=C(C=C3)OC)OC)C

Isomeric SMILES

CC(C)N1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CC(=C(C=C3)OC)OC)C

InChI

InChI=1S/C22H22N4O4/c1-7-12-25-21(27)19-20(26(14(2)3)22(25)28)23-18(24(19)4)11-9-15-8-10-16(29-5)17(13-15)30-6/h1,8,10,13-14H,12H2,2-6H3