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

Systemtic Name: 7-[3-(4-chlorophenyl)sulfanyl-2-methyl-propyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-purine-2,6-dione Openeye Name: 7-[3-(4-chlorophenyl)sulfanyl-2-methyl-propyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[3-[(4-chlorophenyl)thio]-2-methylpropyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione IUPAC Name: 7-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione Traditional Name: 7-[3-[(4-chlorophenyl)thio]-2-methyl-propyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-xanthine Formula: C25H26ClN5O2S MolecularWeight: 496.02424

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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=C(C=C5)Cl

Isomeric SMILES

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

InChI

InChI=1S/C25H26ClN5O2S/c1-16(15-34-20-9-7-19(26)8-10-20)13-31-21-22(29(2)25(33)28-23(21)32)27-24(31)30-12-11-17-5-3-4-6-18(17)14-30/h3-10,16H,11-15H2,1-2H3,(H,28,32,33)