1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(phenylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(phenylmethylsulfanyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-1,3-dimethyl-7-(1-naphthylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-(1-naphthalenylmethyl)-8-(phenylmethylthio)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione Traditional Name: 8-(benzylthio)-1,3-dimethyl-7-(1-naphthylmethyl)xanthine Formula: C25H22N4O2S MolecularWeight: 442.53278

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC=CC=C3)CC4=CC=CC5=CC=CC=C54

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC=CC=C3)CC4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C25H22N4O2S/c1-27-22-21(23(30)28(2)25(27)31)29(24(26-22)32-16-17-9-4-3-5-10-17)15-19-13-8-12-18-11-6-7-14-20(18)19/h3-14H,15-16H2,1-2H3