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

Systemtic Name: 1,3-dimethyl-8-[(2-oxidanylidene-1H-quinolin-4-yl)methylsulfanyl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-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-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-[(2-oxo-1H-quinolin-4-yl)methylsulfanyl]purine-2,6-dione Traditional Name: 7-benzyl-8-[(2-keto-1H-quinolin-4-yl)methylthio]-1,3-dimethyl-xanthine Formula: C24H21N5O3S MolecularWeight: 459.52024

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC(=O)NC4=CC=CC=C43)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC(=O)NC4=CC=CC=C43)CC5=CC=CC=C5

InChI

InChI=1S/C24H21N5O3S/c1-27-21-20(22(31)28(2)24(27)32)29(13-15-8-4-3-5-9-15)23(26-21)33-14-16-12-19(30)25-18-11-7-6-10-17(16)18/h3-12H,13-14H2,1-2H3,(H,25,30)