3,7-dimethyl-1-[3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-(p-tolylsulfanyl)propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(4-methylphenyl)thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-(p-tolylthio)propyl]xanthine Formula: C17H20N4O2S MolecularWeight: 344.4313

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

InChI

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