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

Systemtic Name: 8-butan-2-ylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 3-methyl-7-(m-tolylmethyl)-8-sec-butylsulfanyl-purine-2,6-dione CAS Name: 8-(butan-2-ylthio)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-butan-2-ylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-(sec-butylthio)xanthine Formula: C18H22N4O2S MolecularWeight: 358.45788

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)SC1=NC2=C(N1CC3=CC=CC(=C3)C)C(=O)NC(=O)N2C

Isomeric SMILES

CCC(C)SC1=NC2=C(N1CC3=CC=CC(=C3)C)C(=O)NC(=O)N2C

InChI

InChI=1S/C18H22N4O2S/c1-5-12(3)25-18-19-15-14(16(23)20-17(24)21(15)4)22(18)10-13-8-6-7-11(2)9-13/h6-9,12H,5,10H2,1-4H3,(H,20,23,24)