calcium (4-methanoyl-6-methyl-5-oxidanyl-pyridin-3-yl)methyl phosphate trihydrate

Systemtic Name: calcium (4-methanoyl-6-methyl-5-oxidanyl-pyridin-3-yl)methyl phosphate trihydrate Openeye Name: calcium (4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl phosphate trihydrate CAS Name: calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate trihydrate IUPAC Name: calcium (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl phosphate trihydrate Traditional Name: calcium (4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl phosphate trihydrate Formula: C8H14CaNO9P MolecularWeight: 339.249821

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(C(=C1O)C=O)COP(=O)([O-])[O-].O.O.O.[Ca+2]

Isomeric SMILES

CC1=NC=C(C(=C1O)C=O)COP(=O)([O-])[O-].O.O.O.[Ca+2]

InChI

InChI=1S/C8H10NO6P.Ca.3H2O/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;;;;/h2-3,11H,4H2,1H3,(H2,12,13,14);;3*1H2/q;+2;;;/p-2