D-Fructose, 1,6-Bis(Dihydrogen Phosphate), Calcium Salt (1:2)

CAS: 6055-82-9 | C6H14Ca2O12P2

Loading 3D structure...

CAS Registry Number: 6055-82-9

Molecular Formula: C6H14Ca2O12P2

Molecular Mass: 420.27 g/mol

D-Fructose, 1,6-Bis(Dihydrogen Phosphate), Calcium Salt (1:2)

D-Fructose, 1,6-bis(dihydrogen phosphate), calcium salt (1:2)

Fructose, 1,6-diphosphate, dicalcium salt, D-

Calcium fructose diphosphate

Candiolin

O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[Ca].[Ca]

InChI=1S/C6H14O12P2.2Ca/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;/t3-,5-,6-;;/m1../s1

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	420.27 g/mol	CAS Common Chemistry
	419.921231108 g/mol	RDKit
Canonical SMILES	[Ca].O=C(COP(=O)(O)O)C(O)C(O)C(O)COP(=O)(O)O	CAS Common Chemistry
InChI	InChI=1S/C6H14O12P2.2Ca/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;/t3-,5-,6-;;/m1../s1	CAS Common Chemistry
InChI Key	InChIKey=IANQNDYJIJJCAC-ABICQQBESA-N	CAS Common Chemistry
Name	D-Fructose, 1,6-bis(dihydrogen phosphate), calcium salt (1:2)	CAS Common Chemistry
Heavy Atom Count	22	RDKit
Hydrogen Bond Acceptors	8	RDKit
Hydrogen Bond Donors	7	RDKit
Rotatable Bonds	9	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	211.27999999999997 Å²	RDKit
LogP	-3.9048	RDKit
Molar Refractivity	70.5276	RDKit