3-methyl-8-(4-methylphenyl)sulfanyl-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-(4-methylphenyl)sulfanyl-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-3-methyl-8-(p-tolylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-8-[(4-methylphenyl)thio]-7-prop-2-enylpurine-2,6-dione IUPAC Name: 3-methyl-8-(4-methylphenyl)sulfanyl-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-3-methyl-8-(p-tolylthio)xanthine Formula: C16H16N4O2S MolecularWeight: 328.38884

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=NC3=C(N2CC=C)C(=O)NC(=O)N3C

Isomeric SMILES

CC1=CC=C(C=C1)SC2=NC3=C(N2CC=C)C(=O)NC(=O)N3C

InChI

InChI=1S/C16H16N4O2S/c1-4-9-20-12-13(19(3)15(22)18-14(12)21)17-16(20)23-11-7-5-10(2)6-8-11/h4-8H,1,9H2,2-3H3,(H,18,21,22)