3-methyl-8-(4-methylphenyl)sulfanyl-7-pentyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-(4-methylphenyl)sulfanyl-7-pentyl-purine-2,6-dione Openeye Name: 3-methyl-7-pentyl-8-(p-tolylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-8-[(4-methylphenyl)thio]-7-pentylpurine-2,6-dione IUPAC Name: 3-methyl-8-(4-methylphenyl)sulfanyl-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-3-methyl-8-(p-tolylthio)xanthine Formula: C18H22N4O2S MolecularWeight: 358.45788

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C2=C(N=C1SC3=CC=C(C=C3)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCN1C2=C(N=C1SC3=CC=C(C=C3)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C18H22N4O2S/c1-4-5-6-11-22-14-15(21(3)17(24)20-16(14)23)19-18(22)25-13-9-7-12(2)8-10-13/h7-10H,4-6,11H2,1-3H3,(H,20,23,24)