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

Systemtic Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanyl-purine-2,6-dione Openeye Name: 8-allylsulfanyl-1,3-dimethyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(prop-2-enylthio)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione Traditional Name: 8-(allylthio)-1,3-dimethyl-7-(3-methylbenzyl)xanthine Formula: C18H20N4O2S MolecularWeight: 356.442

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC=C)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC=C)N(C(=O)N(C3=O)C)C

InChI

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