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Fondaparinux sodium impurity 1

PubChem CID
155886173
Structure
Fondaparinux sodium impurity 1_small.png
Molecular Formula
Synonyms
Fondaparinux sodium impurity 1
Molecular Weight
591.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2021-04-21
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Fondaparinux sodium impurity 1.png

1.2 3D Status

Conformer generation is disallowed since too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-hydroxy-2-[4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.01.04)

2.1.2 InChI

InChI=1S/C13H21NO19S3/c1-28-12-7(14-34(19,20)21)8(16)10(6(31-12)3-29-35(22,23)24)32-13-9(33-36(25,26)27)4(15)2-5(30-13)11(17)18/h2,4,6-10,12-16H,3H2,1H3,(H,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)
Computed by InChI 1.0.6 (PubChem release 2021.01.04)

2.1.3 InChIKey

HPUMYNPDVQFLGD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.01.04)

2.1.4 SMILES

COC1C(C(C(C(O1)COS(=O)(=O)O)OC2C(C(C=C(O2)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.01.04)

2.2 Molecular Formula

C13H21NO19S3
Computed by PubChem 2.1 (PubChem release 2021.01.04)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
591.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-4.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.01.04)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Hydrogen Bond Acceptor Count
Property Value
20
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Exact Mass
Property Value
590.98699096 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
590.98699096 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
333Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1130
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
8
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.01.04)

5 Chemical Vendors

6 Information Sources

CONTENTS