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

Systemtic Name: 8-bromanyl-3-methyl-7-[2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl]purine-2,6-dione Openeye Name: 8-bromo-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione CAS Name: 8-bromo-3-methyl-7-[2-[(1-phenyl-5-tetrazolyl)thio]ethyl]purine-2,6-dione IUPAC Name: 8-bromo-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione Traditional Name: 8-bromo-3-methyl-7-[2-[(1-phenyltetrazol-5-yl)thio]ethyl]xanthine Formula: C15H13BrN8O2S MolecularWeight: 449.28512

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCSC3=NN=NN3C4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCSC3=NN=NN3C4=CC=CC=C4

InChI

InChI=1S/C15H13BrN8O2S/c1-22-11-10(12(25)18-14(22)26)23(13(16)17-11)7-8-27-15-19-20-21-24(15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,18,25,26)