iron(3+); methyl (6-methyl-5-oxidanyl-4-oxidanylidene-1H-pyridin-3-yl) phosphate

Systemtic Name: iron(3+); methyl (6-methyl-5-oxidanyl-4-oxidanylidene-1H-pyridin-3-yl) phosphate Openeye Name: ferric (5-hydroxy-6-methyl-4-oxo-1H-pyridin-3-yl) methyl phosphate CAS Name: (5-hydroxy-6-methyl-4-oxo-1H-pyridin-3-yl) methyl phosphate; iron(3+) IUPAC Name: (5-hydroxy-6-methyl-4-oxo-1H-pyridin-3-yl) methyl phosphate; iron(3+) Traditional Name: ferric (5-hydroxy-4-keto-6-methyl-1H-pyridin-3-yl) methyl phosphate Formula: C21H27FeN3O18P3 MolecularWeight: 758.214663

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)C(=CN1)OP(=O)([O-])OC)O.CC1=C(C(=O)C(=CN1)OP(=O)([O-])OC)O.CC1=C(C(=O)C(=CN1)OP(=O)([O-])OC)O.[Fe+3]

Isomeric SMILES

CC1=C(C(=O)C(=CN1)OP(=O)([O-])OC)O.CC1=C(C(=O)C(=CN1)OP(=O)([O-])OC)O.CC1=C(C(=O)C(=CN1)OP(=O)([O-])OC)O.[Fe+3]

InChI

InChI=1S/3C7H10NO6P.Fe/c3*1-4-6(9)7(10)5(3-8-4)14-15(11,12)13-2;/h3*3,9H,1-2H3,(H,8,10)(H,11,12);/q;;;+3/p-3