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

Systemtic Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanyl-propyl]purine-2,6-dione Openeye Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-methyl-3-(p-tolylsulfanyl)propyl]purine-2,6-dione CAS Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-methyl-3-[(4-methylphenyl)thio]propyl]purine-2,6-dione IUPAC Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-methyl-3-(p-tolylthio)propyl]xanthine Formula: C26H29N5O2S MolecularWeight: 475.60576

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC(C)CN2C3=C(N=C2N4CCC5=CC=CC=C5C4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCC(C)CN2C3=C(N=C2N4CCC5=CC=CC=C5C4)N(C(=O)NC3=O)C

InChI

InChI=1S/C26H29N5O2S/c1-17-8-10-21(11-9-17)34-16-18(2)14-31-22-23(29(3)26(33)28-24(22)32)27-25(31)30-13-12-19-6-4-5-7-20(19)15-30/h4-11,18H,12-16H2,1-3H3,(H,28,32,33)