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

Systemtic Name: 1,3,7-trimethyl-8-pyridin-1-ium-1-yl-purine-2,6-dione Openeye Name: 1,3,7-trimethyl-8-pyridin-1-ium-1-yl-purine-2,6-dione CAS Name: 1,3,7-trimethyl-8-(1-pyridin-1-iumyl)purine-2,6-dione IUPAC Name: 1,3,7-trimethyl-8-pyridin-1-ium-1-ylpurine-2,6-dione Traditional Name: 1,3,7-trimethyl-8-pyridin-1-ium-1-yl-xanthine Formula: C13H14N5O2+ MolecularWeight: 272.28256

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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

Isomeric SMILES

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

InChI

InChI=1S/C13H14N5O2/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/q+1