3-methyl-8-(3-methylbutylsulfanyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 3-methyl-8-(3-methylbutylsulfanyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-isopentylsulfanyl-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-8-(3-methylbutylthio)-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 3-methyl-8-(3-methylbutylsulfanyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(isoamylthio)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C19H24N4O2S MolecularWeight: 372.48446

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCCC(C)C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCCC(C)C)N(C(=O)NC3=O)C

InChI

InChI=1S/C19H24N4O2S/c1-12(2)8-9-26-19-20-16-15(17(24)21-18(25)22(16)4)23(19)11-14-7-5-6-13(3)10-14/h5-7,10,12H,8-9,11H2,1-4H3,(H,21,24,25)