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

Systemtic Name: 8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1,3-bis(prop-2-ynyl)purine-2,6-dione Openeye Name: 8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1,3-bis(prop-2-ynyl)purine-2,6-dione CAS Name: 8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1,3-bis(prop-2-ynyl)purine-2,6-dione IUPAC Name: 8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1,3-bis(prop-2-ynyl)purine-2,6-dione Traditional Name: 8-[2-(3-methoxyphenyl)ethynyl]-7-methyl-1,3-dipropargyl-xanthine Formula: C21H16N4O3 MolecularWeight: 372.37674

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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/C21H16N4O3/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/h1-2,7-9,14H,12-13H2,3-4H3