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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC2=C(N1CC3=CC=CC(=C3)C)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCSC1=NC2=C(N1CC3=CC=CC(=C3)C)C(=O)NC(=O)N2C

InChI

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