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

Systemtic Name: 3-methyl-7-(3-methylbutyl)-8-[(3-methylphenyl)methylsulfanyl]purine-2,6-dione Openeye Name: 7-isopentyl-3-methyl-8-(m-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-7-(3-methylbutyl)-8-[(3-methylphenyl)methylthio]purine-2,6-dione IUPAC Name: 3-methyl-7-(3-methylbutyl)-8-[(3-methylphenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 7-isoamyl-3-methyl-8-[(3-methylbenzyl)thio]xanthine Formula: C19H24N4O2S MolecularWeight: 372.48446

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CSC2=NC3=C(N2CCC(C)C)C(=O)NC(=O)N3C

Isomeric SMILES

CC1=CC(=CC=C1)CSC2=NC3=C(N2CCC(C)C)C(=O)NC(=O)N3C

InChI

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