CNP0194094.0

2-Amino-2-Deoxy-Hexose

Created on · Last update on

NPLikeness
NP Likeness Score: The likelihood of the compound to be a natural product, ranges from -5 (less likely) to 5 (very likely).
2.14
Annotation Level
★ ★ ★ ★ ★
Mol. Weight
179.07937
Mol. Formula
C6H13NO5

Organisms (11)

Representations

Molecular details

COCONUT id
CNP0194094.0
Name
2-Amino-2-Deoxy-Hexose
IUPAC name
3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol
InChI
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2
InChIKey
MSWZFWKMSRAUBD-UHFFFAOYSA-N
Canonical SMILES (RDKit)
NC1C(O)OC(CO)C(O)C1O
Murcko Framework
O1CCCCC1
Synonyms
  • HexN
  • Hexosamine
  • 3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
  • a-D-Glucopyranose, 2-amino-2-deoxy-
  • 579-33-9
  • 686298-83-9
  • D-2-Galactosamine
  • 2-Amino-2-deoxyhexopyranose
  • Glucose, 2-amino-2-deoxy-
  • D-Glucosaminehydrochloride
CAS
  • 579-33-9
  • 686298-83-9

Chemical classification

NP Classification

References

Citations

Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants.

Sawada Y, Akiyama K, Sakata A, Kuwahara A, Otsuki H, Sakurai T, Saito K, Hirai MY.

DOI: 10.1093/pcp/pcn183

Lens.org

A comprehensive genome-scale reconstruction of Escherichia coli metabolism--2011.

Orth JD, Conrad TM, Na J, Lerman JA, Nam H, Feist AM, Palsson BØ.

DOI: 10.1038/msb.2011.65

Lens.org

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Stereochemical Variants

Molecular Properties

  • Mol. Formula : C6H13NO5
  • Mol. Weight 179.07937
  • Total atom number : 25
  • Heavy atom number : 12
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 1
  • Minimal number of rings : 1
  • Formal Charge : 25
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.14
  • Alogp : -3.25
  • TopoPSA : 116.17
  • Fsp3 : 1.00
  • Hydrogen Bond Acceptor Count : 6
  • Hydrogen Bond Donor Count : 5
  • Lipinski Hydrogen Bond Acceptor Count : 6
  • Lipinski Hydrogen Bond Donor Count : 5
  • Lipinski RO5 Violations : 0
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