3-methyl-7-(3-phenylpropyl)-8-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]purine-2,6-dione

Systemtic Name: 3-methyl-7-(3-phenylpropyl)-8-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]purine-2,6-dione Openeye Name: 3-methyl-7-(3-phenylpropyl)-8-(1-phenyltetrazol-5-yl)sulfanyl-purine-2,6-dione CAS Name: 3-methyl-7-(3-phenylpropyl)-8-[(1-phenyl-5-tetrazolyl)thio]purine-2,6-dione IUPAC Name: 3-methyl-7-(3-phenylpropyl)-8-(1-phenyltetrazol-5-yl)sulfanylpurine-2,6-dione Traditional Name: 3-methyl-7-(3-phenylpropyl)-8-[(1-phenyltetrazol-5-yl)thio]xanthine Formula: C22H20N8O2S MolecularWeight: 460.5116

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC3=NN=NN3C4=CC=CC=C4)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC3=NN=NN3C4=CC=CC=C4)CCCC5=CC=CC=C5

InChI

InChI=1S/C22H20N8O2S/c1-28-18-17(19(31)24-20(28)32)29(14-8-11-15-9-4-2-5-10-15)21(23-18)33-22-25-26-27-30(22)16-12-6-3-7-13-16/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,24,31,32)