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CID 22807553

PubChem CID
22807553
Structure
CID 22807553_small.png
Molecular Formula
Status
Non-live
Molecular Weight
504.35 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22807553.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;butanedioate;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C12H22O11.C4H6O4.2Na/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;5-3(6)1-2-4(7)8;;/h4-11,13-20H,1-3H2;1-2H2,(H,5,6)(H,7,8);;/q;;2*+1/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;/m1.../s1

2.1.3 InChIKey

DRKVYHAFNQEWET-VQNFKRBLSA-L

2.1.4 SMILES

C(CC(=O)[O-])C(=O)[O-].C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O.[Na+].[Na+]

2.2 Molecular Formula

C16H26Na2O15

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
504.35 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
8
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
504.10670868 g/mol
Property Name
Monoisotopic Mass
Property Value
504.10670868 g/mol
Property Name
Topological Polar Surface Area
Property Value
270 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
477
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
9
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
4
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS