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

Systemtic Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione Openeye Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione CAS Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[3-(2-pyrimidinylthio)propyl]purine-2,6-dione IUPAC Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione Traditional Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[3-(2-pyrimidylthio)propyl]xanthine Formula: C22H23N7O2S MolecularWeight: 449.52872

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC4=CC=CC=C4C3)CCCSC5=NC=CC=N5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC4=CC=CC=C4C3)CCCSC5=NC=CC=N5

InChI

InChI=1S/C22H23N7O2S/c1-27-18-17(19(30)26-22(27)31)29(11-5-13-32-20-23-9-4-10-24-20)21(25-18)28-12-8-15-6-2-3-7-16(15)14-28/h2-4,6-7,9-10H,5,8,11-14H2,1H3,(H,26,30,31)