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

Systemtic Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanyl-propyl)purine-2,6-dione Openeye Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanyl-propyl)purine-2,6-dione CAS Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-methyl-3-(2-pyrimidinylthio)propyl]purine-2,6-dione IUPAC Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione Traditional Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-methyl-3-(2-pyrimidylthio)propyl]xanthine Formula: C23H25N7O2S MolecularWeight: 463.5553

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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=NC=CC=N5

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCC4=CC=CC=C4C3)N(C(=O)NC2=O)C)CSC5=NC=CC=N5

InChI

InChI=1S/C23H25N7O2S/c1-15(14-33-21-24-9-5-10-25-21)12-30-18-19(28(2)23(32)27-20(18)31)26-22(30)29-11-8-16-6-3-4-7-17(16)13-29/h3-7,9-10,15H,8,11-14H2,1-2H3,(H,27,31,32)