8-(azepan-1-yl)-3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanyl-propyl]purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanyl-propyl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-3-methyl-7-[2-methyl-3-(p-tolylsulfanyl)propyl]purine-2,6-dione CAS Name: 8-(1-azepanyl)-3-methyl-7-[2-methyl-3-[(4-methylphenyl)thio]propyl]purine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-(azepan-1-yl)-3-methyl-7-[2-methyl-3-(p-tolylthio)propyl]xanthine Formula: C23H31N5O2S MolecularWeight: 441.58954

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC(C)CN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCC(C)CN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C23H31N5O2S/c1-16-8-10-18(11-9-16)31-15-17(2)14-28-19-20(26(3)23(30)25-21(19)29)24-22(28)27-12-6-4-5-7-13-27/h8-11,17H,4-7,12-15H2,1-3H3,(H,25,29,30)