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5-Acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;5-amino-4,6,7,8,9-pentahydroxy-2-oxononanoic acid

PubChem CID
349960
Structure
5-Acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;5-amino-4,6,7,8,9-pentahydroxy-2-oxononanoic acid_small.png
Molecular Formula
Synonyms
  • NSC409925
  • 5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;5-amino-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
  • SCHEMBL22413
  • NSC-409925
Molecular Weight
576.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5-Acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;5-amino-4,6,7,8,9-pentahydroxy-2-oxononanoic acid.png

1.2 3D Status

Conformer generation is disallowed since too flexible, mixture or salt, too many undefined stereo centers

2 Biologic Description

IUPAC Condensed
3-deoxy-keto-Non2ulo5NAc-onic
LINUCS
[][3-deoxy-keto-Non2ulo5NAc-onic]{}
IUPAC
5-acetamido-3,5-dideoxy-non-2-ulosonic acid

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;5-amino-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C11H19NO9.C9H17NO8/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13;10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21);3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

XQWHYYKZBLGXIE-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(CO)O)O)O.C(C(C(C(C(C(CO)O)O)O)N)O)C(=O)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C20H36N2O17
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 NSC Number

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
576.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
18
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
576.20139768 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
576.20139768 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
366 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
682
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
10
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Biological Test Results

8.1 BioAssay Results

9 Information Sources

  1. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  2. PubChem
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