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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC(=C1)C#CC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC#C

Isomeric SMILES

CCOC1=CC=CC(=C1)C#CC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC#C

InChI

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