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

Systemtic Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C21H21N7O2S MolecularWeight: 435.50214

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC4=CC=CC=C4C3)CCSC5=NC=CC=N5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC4=CC=CC=C4C3)CCSC5=NC=CC=N5

InChI

InChI=1S/C21H21N7O2S/c1-26-17-16(18(29)25-21(26)30)28(11-12-31-19-22-8-4-9-23-19)20(24-17)27-10-7-14-5-2-3-6-15(14)13-27/h2-6,8-9H,7,10-13H2,1H3,(H,25,29,30)