8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(2-methyl-3-phenylsulfanyl-propyl)purine-2,6-dione

Systemtic Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(2-methyl-3-phenylsulfanyl-propyl)purine-2,6-dione Openeye Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(2-methyl-3-phenylsulfanyl-propyl)purine-2,6-dione CAS Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-methyl-3-(phenylthio)propyl]purine-2,6-dione IUPAC Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(2-methyl-3-phenylsulfanylpropyl)purine-2,6-dione Traditional Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-methyl-3-(phenylthio)propyl]xanthine Formula: C25H27N5O2S MolecularWeight: 461.57918

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCC4=CC=CC=C4C3)N(C(=O)NC2=O)C)CSC5=CC=CC=C5

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCC4=CC=CC=C4C3)N(C(=O)NC2=O)C)CSC5=CC=CC=C5

InChI

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