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

Systemtic Name: 8-bromanyl-3-methyl-7-[3-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propyl]purine-2,6-dione Openeye Name: 8-bromo-3-methyl-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione CAS Name: 8-bromo-3-methyl-7-[3-[(1-phenyl-5-tetrazolyl)thio]propyl]purine-2,6-dione IUPAC Name: 8-bromo-3-methyl-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-bromo-3-methyl-7-[3-[(1-phenyltetrazol-5-yl)thio]propyl]xanthine Formula: C16H15BrN8O2S MolecularWeight: 463.3117

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCCSC3=NN=NN3C4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCCSC3=NN=NN3C4=CC=CC=C4

InChI

InChI=1S/C16H15BrN8O2S/c1-23-12-11(13(26)19-15(23)27)24(14(17)18-12)8-5-9-28-16-20-21-22-25(16)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,19,26,27)