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

CAS: 165542-15-4 Cat. No.: H344938 분자식: C₆H₁₀N₂O₃ 분자량: 158.16 EC 번호: 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

개요

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

Specifications

동의어

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

사양 및 순도

Moligand™, ≥95%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥95%

이름과 식별자

Pubchem Sid

504766884

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766884

정식 스마일

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

이성체 SMILES

CC1=NC[C@@H]([C@H](N1)C(=O)O)O

분자량

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
    • 분류 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
• 분류: 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
• 설명: 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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 끓는점(°C): ~465.2° C at 760 mmHg (Predicted)
• 분자량: 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