1,3-dimethyl-2-oxidanylidene-8-[3-[(phenylmethyl)carbamoyl]pyridin-1-ium-1-yl]purin-6-olate

Systemtic Name: 1,3-dimethyl-2-oxidanylidene-8-[3-[(phenylmethyl)carbamoyl]pyridin-1-ium-1-yl]purin-6-olate Openeye Name: 8-[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]-1,3-dimethyl-2-oxo-purin-6-olate CAS Name: 1,3-dimethyl-2-oxo-8-[3-[oxo-[(phenylmethyl)amino]methyl]-1-pyridin-1-iumyl]-6-purinolate IUPAC Name: 8-[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]-1,3-dimethyl-2-oxopurin-6-olate Traditional Name: 8-[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]-2-keto-1,3-dimethyl-purin-6-olate Formula: C20H18N6O3 MolecularWeight: 390.39532

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H18N6O3/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)