3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-propyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-propyl-purine-2,6-dione Openeye Name: 3-methyl-7-propyl-8-(p-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-8-[(4-methylphenyl)methylthio]-7-propylpurine-2,6-dione IUPAC Name: 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-propylpurine-2,6-dione Traditional Name: 3-methyl-8-[(4-methylbenzyl)thio]-7-propyl-xanthine Formula: C17H20N4O2S MolecularWeight: 344.4313

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1SCC3=CC=C(C=C3)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCN1C2=C(N=C1SCC3=CC=C(C=C3)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C17H20N4O2S/c1-4-9-21-13-14(20(3)16(23)19-15(13)22)18-17(21)24-10-12-7-5-11(2)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,19,22,23)