calcium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate

Systemtic Name: calcium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate Openeye Name: calcium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate CAS Name: calcium 2,6-bis[(4,6-dimethoxy-2-pyrimidinyl)oxy]benzoate IUPAC Name: calcium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate Traditional Name: calcium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate Formula: C38H34CaN8O16 MolecularWeight: 898.79856

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)[O-])OC.COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)[O-])OC.[Ca+2]

Isomeric SMILES

COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)[O-])OC.COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)[O-])OC.[Ca+2]

InChI

InChI=1S/2C19H18N4O8.Ca/c2*1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;/h2*5-9H,1-4H3,(H,24,25);/q;;+2/p-2