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

Systemtic Name: 1-methyl-7-phenethyl-8-phenethylsulfanyl-3H-purine-2,6-dione Openeye Name: 1-methyl-7-phenethyl-8-phenethylsulfanyl-3H-purine-2,6-dione CAS Name: 1-methyl-7-phenethyl-8-(phenethylthio)-3H-purine-2,6-dione IUPAC Name: 1-methyl-7-phenethyl-8-phenethylsulfanyl-3H-purine-2,6-dione Traditional Name: 1-methyl-7-phenethyl-8-(phenethylthio)xanthine Formula: C22H22N4O2S MolecularWeight: 406.50068

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=C(NC1=O)N=C(N2CCC3=CC=CC=C3)SCCC4=CC=CC=C4

Isomeric SMILES

CN1C(=O)C2=C(NC1=O)N=C(N2CCC3=CC=CC=C3)SCCC4=CC=CC=C4

InChI

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