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

Systemtic Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-propargyl-xanthine Formula: C21H20N4O4 MolecularWeight: 392.4079

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CC(=C(C=C3)OC)OC)C

Isomeric SMILES

CCN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CC(=C(C=C3)OC)OC)C

InChI

InChI=1S/C21H20N4O4/c1-6-12-25-20(26)18-19(24(7-2)21(25)27)22-17(23(18)3)11-9-14-8-10-15(28-4)16(13-14)29-5/h1,8,10,13H,7,12H2,2-5H3