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

Systemtic Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[(2-oxidanylidene-1H-quinolin-4-yl)methylsulfanyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-8-[(2-oxo-1H-quinolin-4-yl)methylsulfanyl]-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[(2-oxo-1H-quinolin-4-yl)methylthio]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[(2-oxo-1H-quinolin-4-yl)methylsulfanyl]purine-2,6-dione Traditional Name: 8-[(2-keto-1H-quinolin-4-yl)methylthio]-1,3-dimethyl-7-(4-methylbenzyl)xanthine Formula: C25H23N5O3S MolecularWeight: 473.54682

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC4=CC(=O)NC5=CC=CC=C54)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC4=CC(=O)NC5=CC=CC=C54)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C25H23N5O3S/c1-15-8-10-16(11-9-15)13-30-21-22(28(2)25(33)29(3)23(21)32)27-24(30)34-14-17-12-20(31)26-19-7-5-4-6-18(17)19/h4-12H,13-14H2,1-3H3,(H,26,31)