sodium 1-(1,3-dimethyl-6-oxidanidyl-2-oxidanylidene-purin-8-yl)-N-(phenylmethyl)pyridin-1-ium-3-carboximidate

Systemtic Name: sodium 1-(1,3-dimethyl-6-oxidanidyl-2-oxidanylidene-purin-8-yl)-N-(phenylmethyl)pyridin-1-ium-3-carboximidate Openeye Name: sodium N-benzyl-1-(1,3-dimethyl-6-oxido-2-oxo-purin-8-yl)pyridin-1-ium-3-carboximidate CAS Name: sodium 1-(1,3-dimethyl-6-oxido-2-oxo-8-purinyl)-N-(phenylmethyl)-3-pyridin-1-iumcarboximidate IUPAC Name: sodium N-benzyl-1-(1,3-dimethyl-6-oxido-2-oxopurin-8-yl)pyridin-1-ium-3-carboximidate Traditional Name: sodium N-benzyl-1-(2-keto-1,3-dimethyl-6-oxido-purin-8-yl)pyridin-1-ium-3-carboximidate Formula: C20H17N6NaO3 MolecularWeight: 412.37715

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C2C(=NC(=N2)[N+]3=CC=CC(=C3)C(=NCC4=CC=CC=C4)[O-])N(C1=O)C)[O-].[Na+]

Isomeric SMILES

CN1C(=C2C(=NC(=N2)[N+]3=CC=CC(=C3)C(=NCC4=CC=CC=C4)[O-])N(C1=O)C)[O-].[Na+]

InChI

InChI=1S/C20H18N6O3.Na/c1-24-16-15(18(28)25(2)20(24)29)22-19(23-16)26-10-6-9-14(12-26)17(27)21-11-13-7-4-3-5-8-13;/h3-10,12H,11H2,1-2H3,(H-,21,22,23,27,28);/q;+1/p-1