8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-3-(phenylmethyl)-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-3-(phenylmethyl)-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3-benzyl-8-[(E)-2-(3-chlorophenyl)vinyl]-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-3-(phenylmethyl)-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 3-benzyl-8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3-benzyl-8-[(E)-2-(3-chlorophenyl)vinyl]-7-methyl-1-propargyl-xanthine Formula: C24H19ClN4O2 MolecularWeight: 430.88626

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC#C)C=CC4=CC(=CC=C4)Cl

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC#C)/C=C/C4=CC(=CC=C4)Cl

InChI

InChI=1S/C24H19ClN4O2/c1-3-14-28-23(30)21-22(29(24(28)31)16-18-8-5-4-6-9-18)26-20(27(21)2)13-12-17-10-7-11-19(25)15-17/h1,4-13,15H,14,16H2,2H3/b13-12+