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

Systemtic Name: 3-(2-hydroxyethyl)-8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3-(2-hydroxyethyl)-8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 3-(2-hydroxyethyl)-8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 3-(2-hydroxyethyl)-8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3-(2-hydroxyethyl)-8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1-propargyl-xanthine Formula: C20H18N4O4 MolecularWeight: 378.38132

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2CCO)CC#C)C#CC3=CC(=CC=C3)OC

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2CCO)CC#C)C#CC3=CC(=CC=C3)OC

InChI

InChI=1S/C20H18N4O4/c1-4-10-24-19(26)17-18(23(11-12-25)20(24)27)21-16(22(17)2)9-8-14-6-5-7-15(13-14)28-3/h1,5-7,13,25H,10-12H2,2-3H3