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

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-[2-(4-methylphenyl)sulfanylethyl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-3-methyl-7-[2-(p-tolylsulfanyl)ethyl]purine-2,6-dione CAS Name: 8-(1-azepanyl)-3-methyl-7-[2-[(4-methylphenyl)thio]ethyl]purine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-3-methyl-7-[2-(4-methylphenyl)sulfanylethyl]purine-2,6-dione Traditional Name: 8-(azepan-1-yl)-3-methyl-7-[2-(p-tolylthio)ethyl]xanthine Formula: C21H27N5O2S MolecularWeight: 413.53638

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C21H27N5O2S/c1-15-7-9-16(10-8-15)29-14-13-26-17-18(24(2)21(28)23-19(17)27)22-20(26)25-11-5-3-4-6-12-25/h7-10H,3-6,11-14H2,1-2H3,(H,23,27,28)