1,3-dimethyl-8-phenethylsulfanyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-phenethylsulfanyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-phenethylsulfanyl-purine-2,6-dione CAS Name: 1,3-dimethyl-8-(phenethylthio)-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-phenethylsulfanylpurine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-(phenethylthio)xanthine Formula: C22H22N4O2S MolecularWeight: 406.50068

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCC3=CC=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C22H22N4O2S/c1-24-19-18(20(27)25(2)22(24)28)26(15-17-11-7-4-8-12-17)21(23-19)29-14-13-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3