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

Systemtic Name: 8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-3-prop-2-enyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3-allyl-8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-3-prop-2-enyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-3-prop-2-enyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3-allyl-8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1-propargyl-xanthine Formula: C21H18N4O3 MolecularWeight: 374.39262

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2CC=C)CC#C)C#CC3=CC(=CC=C3)OC

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2CC=C)CC#C)C#CC3=CC(=CC=C3)OC

InChI

InChI=1S/C21H18N4O3/c1-5-12-24-19-18(20(26)25(13-6-2)21(24)27)23(3)17(22-19)11-10-15-8-7-9-16(14-15)28-4/h2,5,7-9,14H,1,12-13H2,3-4H3