1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-1,3-dimethyl-8-(m-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[(3-methylphenyl)methylthio]-7-prop-2-enylpurine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-1,3-dimethyl-8-[(3-methylbenzyl)thio]xanthine Formula: C18H20N4O2S MolecularWeight: 356.442

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20N4O2S/c1-5-9-22-14-15(20(3)18(24)21(4)16(14)23)19-17(22)25-11-13-8-6-7-12(2)10-13/h5-8,10H,1,9,11H2,2-4H3