3-methyl-8-[methyl-(phenylmethyl)amino]-7-[3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione

Systemtic Name: 3-methyl-8-[methyl-(phenylmethyl)amino]-7-[3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione Openeye Name: 8-[benzyl(methyl)amino]-3-methyl-7-[3-(p-tolylsulfanyl)propyl]purine-2,6-dione CAS Name: 3-methyl-8-[methyl-(phenylmethyl)amino]-7-[3-[(4-methylphenyl)thio]propyl]purine-2,6-dione IUPAC Name: 8-[benzyl(methyl)amino]-3-methyl-7-[3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-[benzyl(methyl)amino]-3-methyl-7-[3-(p-tolylthio)propyl]xanthine Formula: C24H27N5O2S MolecularWeight: 449.56848

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCCN2C3=C(N=C2N(C)CC4=CC=CC=C4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCCN2C3=C(N=C2N(C)CC4=CC=CC=C4)N(C(=O)NC3=O)C

InChI

InChI=1S/C24H27N5O2S/c1-17-10-12-19(13-11-17)32-15-7-14-29-20-21(28(3)24(31)26-22(20)30)25-23(29)27(2)16-18-8-5-4-6-9-18/h4-6,8-13H,7,14-16H2,1-3H3,(H,26,30,31)