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

Systemtic Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3,7-dimethyl-1-propargyl-xanthine Formula: C20H18N4O4 MolecularWeight: 378.38132

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)C#CC3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)C#CC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C20H18N4O4/c1-6-11-24-19(25)17-18(23(3)20(24)26)21-16(22(17)2)10-8-13-7-9-14(27-4)15(12-13)28-5/h1,7,9,12H,11H2,2-5H3