3-butyl-7-ethyl-8-[(4-methylphenyl)sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[(4-methylphenyl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-(p-tolylsulfanylmethyl)purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[(4-methylphenyl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(4-methylphenyl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[(p-tolylthio)methyl]xanthine Formula: C19H24N4O2S MolecularWeight: 372.48446

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=C(C=C3)C)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=C(C=C3)C)CC

InChI

InChI=1S/C19H24N4O2S/c1-4-6-11-23-17-16(18(24)21-19(23)25)22(5-2)15(20-17)12-26-14-9-7-13(3)8-10-14/h7-10H,4-6,11-12H2,1-3H3,(H,21,24,25)