Hydroxyectoine - Moligand™,≥95% , CAS No.165542-15-4

CAS: 165542-15-4 Cat. No.: H344938 Molecular Weight: 158.16 EC Number: 605-411-4

GRADE & PURITY Moligand™, ≥95%

Synonyms

THP(A) | Pyrostatin A | (4S,5S)-2-methyl-4-carboxy-5-hydroxy-3,4,5,6-tetrahydropyrimidine | CIJ7YN252E | (S,S)-.BETA.-HYDROXYECTOINE | Hydroxyectoine, primary pharmaceutical reference standard | (S,S)--Hydroxyectoine; 5-Hydroxyectoine; Pyrostatin A; Pyros

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Hydroxyectoin (Pyrostatin A) is a competitive inhibitor of GlcNAcase, with the Ki of 1.7 μM.

Specifications

Synonyms

THP(A) | Pyrostatin A | (4S, 5S)-2-methyl-4-carboxy-5-hydroxy-3, 4, 5, 6-tetrahydropyrimidine | CIJ7YN252E | (S, S)-.BETA.-HYDROXYECTOINE | Hydroxyectoine, primary pharmaceutical reference standard | (S, S)--Hydroxyectoine; 5-Hydroxyectoine; Pyrostatin A; Pyros

Specifications & Purity

Moligand™, ≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504766884
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766884
• Canonical Smiles: CC1=N[C@@H]([C@@H](O)CN1)C(O)=O
• IUPAC Name: (5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid
• InChIKey: KIIBBJKLKFTNQO-WHFBIAKZSA-N
• INCHI: 1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1
• Isomeric SMILES: CC1=NC[C@@H]([C@H](N1)C(=O)O)O
• Molecular Weight: 158.16
• Reaxy-Rn: 32508382
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32508382&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids
              • Level8 L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: Hydropyrimidine carboxylic acids and derivatives Beta hydroxy acids and derivatives Imidolactams Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: L-alpha-amino acid - Hydropyrimidine carboxylic acid derivative - Beta-hydroxy acid - Hydropyrimidine - 1,4,5,6-tetrahydropyrimidine - Hydroxy acid - Imidolactam - Secondary alcohol - Amidine - Carboxylic acid amidine - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Alcohol - Organic oxygen compound - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
• External Descriptors: iminium betaine

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): ~465.2° C at 760 mmHg (Predicted)
• Molecular Weight: 158.160 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 158.069 Da
• Monoisotopic Mass: 158.069 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 202.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1