1,3-dimethyl-2-oxidanylidene-8-[4-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium-1-yl]purin-6-olate iodide

Systemtic Name: 1,3-dimethyl-2-oxidanylidene-8-[4-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium-1-yl]purin-6-olate iodide Openeye Name: 1,3-dimethyl-2-oxo-8-[4-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium-1-yl]purin-6-olate iodide CAS Name: 1,3-dimethyl-2-oxo-8-[4-(1-pyridin-1-iumylmethyl)-1-pyridin-1-iumyl]-6-purinolate iodide IUPAC Name: 1,3-dimethyl-2-oxo-8-[4-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium-1-yl]purin-6-olate iodide Traditional Name: 2-keto-1,3-dimethyl-8-[4-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium-1-yl]purin-6-olate iodide Formula: C18H17IN6O2 MolecularWeight: 476.27105

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C2C(=NC(=N2)[N+]3=CC=C(C=C3)C[N+]4=CC=CC=C4)N(C1=O)C)[O-].[I-]

Isomeric SMILES

CN1C(=C2C(=NC(=N2)[N+]3=CC=C(C=C3)C[N+]4=CC=CC=C4)N(C1=O)C)[O-].[I-]

InChI

InChI=1S/C18H17N6O2.HI/c1-21-15-14(16(25)22(2)18(21)26)19-17(20-15)24-10-6-13(7-11-24)12-23-8-4-3-5-9-23;/h3-11H,12H2,1-2H3;1H/q+1;/p-1