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

Systemtic Name: 3-butyl-8-[(4-chlorophenyl)methylsulfanylmethyl]-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(4-chlorophenyl)methylsulfanylmethyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(4-chlorophenyl)methylthio]methyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(4-chlorophenyl)methylsulfanylmethyl]-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(4-chlorobenzyl)thio]methyl]-7-methyl-xanthine Formula: C18H21ClN4O2S MolecularWeight: 392.90294

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSCC3=CC=C(C=C3)Cl)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSCC3=CC=C(C=C3)Cl)C

InChI

InChI=1S/C18H21ClN4O2S/c1-3-4-9-23-16-15(17(24)21-18(23)25)22(2)14(20-16)11-26-10-12-5-7-13(19)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,21,24,25)