8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione

Systemtic Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione Openeye Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[3-(p-tolylsulfanyl)propyl]purine-2,6-dione CAS Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[3-[(4-methylphenyl)thio]propyl]purine-2,6-dione IUPAC Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[3-(p-tolylthio)propyl]xanthine Formula: C25H27N5O2S MolecularWeight: 461.57918

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCCN2C3=C(N=C2N4CCC5=CC=CC=C5C4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCCN2C3=C(N=C2N4CCC5=CC=CC=C5C4)N(C(=O)NC3=O)C

InChI

InChI=1S/C25H27N5O2S/c1-17-8-10-20(11-9-17)33-15-5-13-30-21-22(28(2)25(32)27-23(21)31)26-24(30)29-14-12-18-6-3-4-7-19(18)16-29/h3-4,6-11H,5,12-16H2,1-2H3,(H,27,31,32)