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

Systemtic Name: 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-3-(2-methylpropyl)-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[(E)-2-(3-chlorophenyl)vinyl]-3-isobutyl-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-3-(2-methylpropyl)-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-3-(2-methylpropyl)-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[(E)-2-(3-chlorophenyl)vinyl]-3-isobutyl-7-methyl-1-propargyl-xanthine Formula: C21H21ClN4O2 MolecularWeight: 396.87004

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C=CC3=CC(=CC=C3)Cl)C

Isomeric SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)/C=C/C3=CC(=CC=C3)Cl)C

InChI

InChI=1S/C21H21ClN4O2/c1-5-11-25-20(27)18-19(26(21(25)28)13-14(2)3)23-17(24(18)4)10-9-15-7-6-8-16(22)12-15/h1,6-10,12,14H,11,13H2,2-4H3/b10-9+