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

Systemtic Name: 3-(cyclopropylmethyl)-8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3-(cyclopropylmethyl)-8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 3-(cyclopropylmethyl)-8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 3-(cyclopropylmethyl)-8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3-(cyclopropylmethyl)-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)N2CC3CC3)CC#C)C#CC4=CC(=C(C=C4)OC)OC

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2CC3CC3)CC#C)C#CC4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C23H22N4O4/c1-5-12-26-22(28)20-21(27(23(26)29)14-16-6-7-16)24-19(25(20)2)11-9-15-8-10-17(30-3)18(13-15)31-4/h1,8,10,13,16H,6-7,12,14H2,2-4H3