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

Systemtic Name: 8-[2-(3-methoxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-(3-methoxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-(3-methoxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-(3-methoxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-(3-methoxyphenyl)ethynyl]-3,7-dimethyl-1-propargyl-xanthine Formula: C19H16N4O3 MolecularWeight: 348.35534

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H16N4O3/c1-5-11-23-18(24)16-17(22(3)19(23)25)20-15(21(16)2)10-9-13-7-6-8-14(12-13)26-4/h1,6-8,12H,11H2,2-4H3