3-butyl-8-[[1-(4-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanylmethyl]-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[[1-(4-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanylmethyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-7-propyl-8-[[1-(p-tolyl)tetrazol-5-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-8-[[[1-(4-methylphenyl)-5-tetrazolyl]thio]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-7-propyl-8-[[[1-(p-tolyl)tetrazol-5-yl]thio]methyl]xanthine Formula: C21H26N8O2S MolecularWeight: 454.54854

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=NN3C4=CC=C(C=C4)C)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=NN3C4=CC=C(C=C4)C)CCC

InChI

InChI=1S/C21H26N8O2S/c1-4-6-12-28-18-17(19(30)23-20(28)31)27(11-5-2)16(22-18)13-32-21-24-25-26-29(21)15-9-7-14(3)8-10-15/h7-10H,4-6,11-13H2,1-3H3,(H,23,30,31)