D-Gluconic Acid, 6-(Dihydrogen Phosphate), Sodium Salt (1:3)

CAS: 53411-70-4 | C6H13Na3O10P

Loading 3D structure...

CAS Registry Number: 53411-70-4

Molecular Formula: C6H13Na3O10P

Molecular Mass: 345.10 g/mol

D-Gluconic Acid, 6-(Dihydrogen Phosphate), Sodium Salt (1:3)

D-Gluconic acid, 6-(dihydrogen phosphate), sodium salt (1:3)

D-Gluconic acid, 6-(dihydrogen phosphate), trisodium salt

Trisodium 6-phospho-D-gluconate

6-Phosphogluconic acid trisodium salt

NSC 316735

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

InChI=1S/C6H13O10P.3Na/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;/t2-,3-,4+,5-;;;/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	345.10 g/mol	CAS Common Chemistry
	345.104 g/mol	RDKit
	344.99394108600006 g/mol	RDKit
Canonical SMILES	[Na].O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O	CAS Common Chemistry
InChI	InChI=1S/C6H13O10P.3Na/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;/t2-,3-,4+,5-;;;/m1.../s1	CAS Common Chemistry
InChI Key	InChIKey=CYTYYIYFHSYEAN-CXKLNRRHSA-N	CAS Common Chemistry
Name	D-Gluconic acid, 6-(dihydrogen phosphate), sodium salt (1:3)	CAS Common Chemistry
Heavy Atom Count	20	RDKit
Hydrogen Bond Acceptors	7	RDKit
Hydrogen Bond Donors	7	RDKit
Rotatable Bonds	7	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	184.98 Å²	RDKit
LogP	-4.518499999999998	RDKit
Molar Refractivity	66.92110000000001	RDKit