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

Systemtic Name: 3-butyl-8-[(4-chlorophenyl)sulfanylmethyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(4-chlorophenyl)sulfanylmethyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(4-chlorophenyl)thio]methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(4-chlorophenyl)sulfanylmethyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(4-chlorophenyl)thio]methyl]-7-ethyl-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)CSC3=CC=C(C=C3)Cl)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=C(C=C3)Cl)CC

InChI

InChI=1S/C18H21ClN4O2S/c1-3-5-10-23-16-15(17(24)21-18(23)25)22(4-2)14(20-16)11-26-13-8-6-12(19)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,21,24,25)