1,3-dimethyl-8-[(2-oxidanylidene-1H-quinolin-4-yl)methylsulfanyl]-7-propan-2-yl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[(2-oxidanylidene-1H-quinolin-4-yl)methylsulfanyl]-7-propan-2-yl-purine-2,6-dione Openeye Name: 7-isopropyl-1,3-dimethyl-8-[(2-oxo-1H-quinolin-4-yl)methylsulfanyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[(2-oxo-1H-quinolin-4-yl)methylthio]-7-propan-2-ylpurine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[(2-oxo-1H-quinolin-4-yl)methylsulfanyl]-7-propan-2-ylpurine-2,6-dione Traditional Name: 7-isopropyl-8-[(2-keto-1H-quinolin-4-yl)methylthio]-1,3-dimethyl-xanthine Formula: C20H21N5O3S MolecularWeight: 411.47744

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C2=C(N=C1SCC3=CC(=O)NC4=CC=CC=C43)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CC(C)N1C2=C(N=C1SCC3=CC(=O)NC4=CC=CC=C43)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C20H21N5O3S/c1-11(2)25-16-17(23(3)20(28)24(4)18(16)27)22-19(25)29-10-12-9-15(26)21-14-8-6-5-7-13(12)14/h5-9,11H,10H2,1-4H3,(H,21,26)