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

Systemtic Name: 3-ethyl-8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3-ethyl-8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 3-ethyl-8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 3-ethyl-8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3-ethyl-8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1-propargyl-xanthine Formula: C20H18N4O3 MolecularWeight: 362.38192

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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(=CC=C3)OC)C

Isomeric SMILES

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

InChI

InChI=1S/C20H18N4O3/c1-5-12-24-19(25)17-18(23(6-2)20(24)26)21-16(22(17)3)11-10-14-8-7-9-15(13-14)27-4/h1,7-9,13H,6,12H2,2-4H3