3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-purine-2,6-dione

Systemtic Name: 3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-purine-2,6-dione Openeye Name: 3-(4-chlorophenyl)-8-ethyl-1-methyl-7-(1-propylbutyl)purine-2,6-dione CAS Name: 3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione IUPAC Name: 3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione Traditional Name: 3-(4-chlorophenyl)-8-ethyl-1-methyl-7-(1-propylbutyl)xanthine Formula: C21H27ClN4O2 MolecularWeight: 402.91768

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(CCC)N1C(=NC2=C1C(=O)N(C(=O)N2C3=CC=C(C=C3)Cl)C)CC

Isomeric SMILES

CCCC(CCC)N1C(=NC2=C1C(=O)N(C(=O)N2C3=CC=C(C=C3)Cl)C)CC

InChI

InChI=1S/C21H27ClN4O2/c1-5-8-15(9-6-2)25-17(7-3)23-19-18(25)20(27)24(4)21(28)26(19)16-12-10-14(22)11-13-16/h10-13,15H,5-9H2,1-4H3