3-(2-methylphenyl)-7-(1-phenylethyl)-1-prop-2-enyl-purine-2,6-dione

Systemtic Name: 3-(2-methylphenyl)-7-(1-phenylethyl)-1-prop-2-enyl-purine-2,6-dione Openeye Name: 1-allyl-3-(o-tolyl)-7-(1-phenylethyl)purine-2,6-dione CAS Name: 3-(2-methylphenyl)-7-(1-phenylethyl)-1-prop-2-enylpurine-2,6-dione IUPAC Name: 3-(2-methylphenyl)-7-(1-phenylethyl)-1-prop-2-enylpurine-2,6-dione Traditional Name: 1-allyl-3-(o-tolyl)-7-(1-phenylethyl)xanthine Formula: C23H22N4O2 MolecularWeight: 386.44638

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C3=C(C(=O)N(C2=O)CC=C)N(C=N3)C(C)C4=CC=CC=C4

Isomeric SMILES

CC1=CC=CC=C1N2C3=C(C(=O)N(C2=O)CC=C)N(C=N3)C(C)C4=CC=CC=C4

InChI

InChI=1S/C23H22N4O2/c1-4-14-25-22(28)20-21(27(23(25)29)19-13-9-8-10-16(19)2)24-15-26(20)17(3)18-11-6-5-7-12-18/h4-13,15,17H,1,14H2,2-3H3