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

Systemtic Name: 7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methyl-propyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-purine-2,6-dione Openeye Name: 7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methyl-propyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[3-(1,3-benzothiazol-2-ylthio)-2-methylpropyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione IUPAC Name: 7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione Traditional Name: 7-[3-(1,3-benzothiazol-2-ylthio)-2-methyl-propyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-xanthine Formula: C26H26N6O2S2 MolecularWeight: 518.65364

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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=NC6=CC=CC=C6S5

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCC4=CC=CC=C4C3)N(C(=O)NC2=O)C)CSC5=NC6=CC=CC=C6S5

InChI

InChI=1S/C26H26N6O2S2/c1-16(15-35-26-27-19-9-5-6-10-20(19)36-26)13-32-21-22(30(2)25(34)29-23(21)33)28-24(32)31-12-11-17-7-3-4-8-18(17)14-31/h3-10,16H,11-15H2,1-2H3,(H,29,33,34)