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

Systemtic Name: 3-butyl-7-ethyl-8-[[1-(4-hydroxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[[1-(4-hydroxyphenyl)-5-tetrazolyl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[[1-(4-hydroxyphenyl)tetrazol-5-yl]thio]methyl]xanthine Formula: C19H22N8O3S MolecularWeight: 442.49478

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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)O)CC

Isomeric SMILES

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

InChI

InChI=1S/C19H22N8O3S/c1-3-5-10-26-16-15(17(29)21-18(26)30)25(4-2)14(20-16)11-31-19-22-23-24-27(19)12-6-8-13(28)9-7-12/h6-9,28H,3-5,10-11H2,1-2H3,(H,21,29,30)