[4-(4-azanyl-1-ethanoyl-2-oxidanylidene-pyrimidin-1-ium-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate

Systemtic Name: [4-(4-azanyl-1-ethanoyl-2-oxidanylidene-pyrimidin-1-ium-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate Openeye Name: [4-(1-acetyl-4-amino-2-oxo-pyrimidin-1-ium-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate CAS Name: benzoic acid [4-(1-acetyl-4-amino-2-oxo-1-pyrimidin-1-iumyl)-1,3-oxathiolan-2-yl]methyl ester IUPAC Name: [4-(1-acetyl-4-amino-2-oxopyrimidin-1-ium-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate Traditional Name: benzoic acid [4-(1-acetyl-4-amino-2-keto-pyrimidin-1-ium-1-yl)-1,3-oxathiolan-2-yl]methyl ester Formula: C17H18N3O5S+ MolecularWeight: 376.40692

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[N+]1(C=CC(=NC1=O)N)C2COC(S2)COC(=O)C3=CC=CC=C3

Isomeric SMILES

CC(=O)[N+]1(C=CC(=NC1=O)N)C2COC(S2)COC(=O)C3=CC=CC=C3

InChI

InChI=1S/C17H17N3O5S/c1-11(21)20(8-7-13(18)19-17(20)23)14-9-24-15(26-14)10-25-16(22)12-5-3-2-4-6-12/h2-8,14-15H,9-10H2,1H3,(H-,18,19,23)/p+1