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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanyl-purine-2,6-dione Openeye Name: 8-allylsulfanyl-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(prop-2-enylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione Traditional Name: 8-(allylthio)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C17H18N4O2S MolecularWeight: 342.41542

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC=C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC=C)N(C(=O)NC3=O)C

InChI

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