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

Systemtic Name: 3-butyl-7-ethyl-8-[[1-(4-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[1-(p-tolyl)tetrazol-5-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[[1-(4-methylphenyl)-5-tetrazolyl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[[1-(p-tolyl)tetrazol-5-yl]thio]methyl]xanthine Formula: C20H24N8O2S MolecularWeight: 440.52196

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N8O2S/c1-4-6-11-27-17-16(18(29)22-19(27)30)26(5-2)15(21-17)12-31-20-23-24-25-28(20)14-9-7-13(3)8-10-14/h7-10H,4-6,11-12H2,1-3H3,(H,22,29,30)