[4-oxidanylidene-5-(phenylcarbonyloxymethyl)-1H-pyrazolo[3,4-d]pyrimidin-5-ium-2-yl]methyl benzoate

Systemtic Name: [4-oxidanylidene-5-(phenylcarbonyloxymethyl)-1H-pyrazolo[3,4-d]pyrimidin-5-ium-2-yl]methyl benzoate Openeye Name: [5-(benzoyloxymethyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5-ium-2-yl]methyl benzoate CAS Name: benzoic acid [5-(benzoyloxymethyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5-ium-2-yl]methyl ester IUPAC Name: [5-(benzoyloxymethyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5-ium-2-yl]methyl benzoate Traditional Name: benzoic acid [5-(benzoyloxymethyl)-4-keto-1H-pyrazolo[3,4-d]pyrimidin-5-ium-2-yl]methyl ester Formula: C21H17N4O5+ MolecularWeight: 405.38348

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)OCN2C=C3C(=NC=[N+](C3=O)COC(=O)C4=CC=CC=C4)N2

Isomeric SMILES

C1=CC=C(C=C1)C(=O)OCN2C=C3C(=NC=[N+](C3=O)COC(=O)C4=CC=CC=C4)N2

InChI

InChI=1S/C21H16N4O5/c26-19-17-11-25(14-30-21(28)16-9-5-2-6-10-16)23-18(17)22-12-24(19)13-29-20(27)15-7-3-1-4-8-15/h1-12H,13-14H2/p+1