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

Systemtic Name: 3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanyl-propyl]-8-[methyl-(phenylmethyl)amino]purine-2,6-dione Openeye Name: 8-[benzyl(methyl)amino]-3-methyl-7-[2-methyl-3-(p-tolylsulfanyl)propyl]purine-2,6-dione CAS Name: 3-methyl-7-[2-methyl-3-[(4-methylphenyl)thio]propyl]-8-[methyl-(phenylmethyl)amino]purine-2,6-dione IUPAC Name: 8-[benzyl(methyl)amino]-3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-[benzyl(methyl)amino]-3-methyl-7-[2-methyl-3-(p-tolylthio)propyl]xanthine Formula: C25H29N5O2S MolecularWeight: 463.59506

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC(C)CN2C3=C(N=C2N(C)CC4=CC=CC=C4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCC(C)CN2C3=C(N=C2N(C)CC4=CC=CC=C4)N(C(=O)NC3=O)C

InChI

InChI=1S/C25H29N5O2S/c1-17-10-12-20(13-11-17)33-16-18(2)14-30-21-22(29(4)25(32)27-23(21)31)26-24(30)28(3)15-19-8-6-5-7-9-19/h5-13,18H,14-16H2,1-4H3,(H,27,31,32)