1,3,7-trimethyl-8-pyridin-1-ium-1-yl-purine-2,6-dione iodide

Systemtic Name: 1,3,7-trimethyl-8-pyridin-1-ium-1-yl-purine-2,6-dione iodide Openeye Name: 1,3,7-trimethyl-8-pyridin-1-ium-1-yl-purine-2,6-dione iodide CAS Name: 1,3,7-trimethyl-8-(1-pyridin-1-iumyl)purine-2,6-dione iodide IUPAC Name: 1,3,7-trimethyl-8-pyridin-1-ium-1-ylpurine-2,6-dione iodide Traditional Name: 1,3,7-trimethyl-8-pyridin-1-ium-1-yl-xanthine iodide Formula: C13H14IN5O2 MolecularWeight: 399.18703

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1[N+]3=CC=CC=C3)N(C(=O)N(C2=O)C)C.[I-]

Isomeric SMILES

CN1C2=C(N=C1[N+]3=CC=CC=C3)N(C(=O)N(C2=O)C)C.[I-]

InChI

InChI=1S/C13H14N5O2.HI/c1-15-9-10(16(2)13(20)17(3)11(9)19)14-12(15)18-7-5-4-6-8-18;/h4-8H,1-3H3;1H/q+1;/p-1