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

Systemtic Name: 3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-3-methyl-8-(m-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-8-[(3-methylphenyl)methylthio]-7-prop-2-enylpurine-2,6-dione IUPAC Name: 3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-3-methyl-8-[(3-methylbenzyl)thio]xanthine Formula: C17H18N4O2S MolecularWeight: 342.41542

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CSC2=NC3=C(N2CC=C)C(=O)NC(=O)N3C

Isomeric SMILES

CC1=CC(=CC=C1)CSC2=NC3=C(N2CC=C)C(=O)NC(=O)N3C

InChI

InChI=1S/C17H18N4O2S/c1-4-8-21-13-14(20(3)16(23)19-15(13)22)18-17(21)24-10-12-7-5-6-11(2)9-12/h4-7,9H,1,8,10H2,2-3H3,(H,19,22,23)