3-methyl-7-phenethyl-8-phenethylsulfanyl-purine-2,6-dione

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCC3=CC=CC=C3)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCC3=CC=CC=C3)CCC4=CC=CC=C4

InChI

InChI=1S/C22H22N4O2S/c1-25-19-18(20(27)24-21(25)28)26(14-12-16-8-4-2-5-9-16)22(23-19)29-15-13-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,24,27,28)