8-[2-(2-chlorophenyl)ethylsulfanyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[2-(2-chlorophenyl)ethylsulfanyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[2-(2-chlorophenyl)ethylsulfanyl]-3-methyl-purine-2,6-dione CAS Name: 8-[2-(2-chlorophenyl)ethylthio]-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[2-(2-chlorophenyl)ethylsulfanyl]-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-[2-(2-chlorophenyl)ethylthio]-3-methyl-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=C3Cl)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCC3=CC=CC=C3Cl)CC4=CC=CC=C4

InChI

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