7-[(4-chlorophenyl)methyl]-3-methyl-8-phenethylsulfanyl-purine-2,6-dione

Systemtic Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-phenethylsulfanyl-purine-2,6-dione Openeye Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-phenethylsulfanyl-purine-2,6-dione CAS Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-(phenethylthio)purine-2,6-dione IUPAC Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-phenethylsulfanylpurine-2,6-dione Traditional Name: 7-(4-chlorobenzyl)-3-methyl-8-(phenethylthio)xanthine Formula: C21H19ClN4O2S MolecularWeight: 426.91916

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCC3=CC=CC=C3)CC4=CC=C(C=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCC3=CC=CC=C3)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H19ClN4O2S/c1-25-18-17(19(27)24-20(25)28)26(13-15-7-9-16(22)10-8-15)21(23-18)29-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,24,27,28)