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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Hexose diphosphate trisodium salt hydrate, 94333-58-1, Methyl)-3,4,5-trihydroxytetrahydrofuran-2-yl), D-fructose 1,6-diphosphate trisodium salt hydrate, Sodium ((2r,3s,4s)-5-((hydrogenphosphonatooxy), D(+)fructofuranose 1,6-diphosphate trisodium salt hydrate

Molecular Formula

C₆H₁₁Na₃O₁₂P₂

Molecular Weight

406.06 g/mol

InChI Key

TZPGTGQRVXSGQM-WQXRYRFGSA-K

1 2D Structure

Fructose-1,6-Diphosphate Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

trisodium;[(2R,3S,4S)-3,4,5-trihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]methyl phosphate

2.1.2 InChI

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

2.1.3 InChI Key

TZPGTGQRVXSGQM-WQXRYRFGSA-K

2.1.4 Canonical SMILES

C(C1C(C(C(O1)(COP(=O)(O)[O-])O)O)O)OP(=O)([O-])[O-].[Na+].[Na+].[Na+]

2.1.5 Isomeric SMILES

C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)[O-])O)O)O)OP(=O)([O-])[O-].[Na+].[Na+].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Hexose Diphosphate Trisodium Salt Hydrate

2. 94333-58-1

3. Methyl)-3,4,5-trihydroxytetrahydrofuran-2-yl)

4. D-fructose 1,6-diphosphate Trisodium Salt Hydrate

5. Sodium ((2r,3s,4s)-5-((hydrogenphosphonatooxy)

6. D(+)fructofuranose 1,6-diphosphate Trisodium Salt Hydrate

7. Sodium ((2r,3s,4s)-5-((hydrogenphosphonatooxy)methyl)-3,4,5-trihydroxytetrahydrofuran-2-yl)methyl Phosphate

2.3 Create Date

2013-02-04

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₁Na₃O₁₂P₂
Molecular Weight	406.06 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	405.94188262 g/mol
Monoisotopic Mass	405.94188262 g/mol
Topological Polar Surface Area	212 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	414
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4