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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCC4=CC=CC=C4C3)CCSC5=NC=CC=N5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCC4=CC=CC=C4C3)CCSC5=NC=CC=N5

InChI

InChI=1S/C22H23N7O2S/c1-26-18-17(19(30)27(2)22(26)31)29(12-13-32-20-23-9-5-10-24-20)21(25-18)28-11-8-15-6-3-4-7-16(15)14-28/h3-7,9-10H,8,11-14H2,1-2H3