N4-Benzoylcytosine - ≥97%(HPLC)(T) , CAS No.26661-13-2

CAS: 26661-13-2 Cat. No.: N138590 Molecular Weight: 215.21 Beilstein Registry Number: 25(3/4)3658 EC Number: 628-907-2

GRADE & PURITY ≥97%(HPLC)(T)

Synonyms

A818547 | CCG-308745 | N-(2,3-Dihydro-2-oxo-4-pyrimidinyl)benzamide | N-(2-Hydroxy-pyrimidin-4-yl)-benzamide | N-(2-oxo-2,3-dihydropyrimidin-4-yl)benzamide | N-4-benzoyl cytosine | N4-benzoyl cytosine | N-Benzoylcytosine | AC-29262 | N4 -(Benzoyl)cytosine

Storage

Room temperature

Shipped In

Normal

Overview

Product Description：

N4-Benzoylcytosine is an amide and its anti-microbial activity against pathogenic microorganisms has been studied using the Disk Diffusion and the Pour Plate method. It can be synthesized via the condensation of benzoyl chloride with cytosine.

Product Application：

N4-Benzoylcytosine may be employed for the following syntheses: 3′-C-ethynyl and 3′-C-(1,4-disubstituted-1,2,3-triazolo) double-headed pyranonucleosides 2′-C-methyl-4′-thiocytidine, via the Pummerer reaction 2′-fluorinated L-nucleoside analogs

Specifications

Synonyms

A818547 | CCG-308745 | N-(2, 3-Dihydro-2-oxo-4-pyrimidinyl)benzamide | N-(2-Hydroxy-pyrimidin-4-yl)-benzamide | N-(2-oxo-2, 3-dihydropyrimidin-4-yl)benzamide | N-4-benzoyl cytosine | N4-benzoyl cytosine | N-Benzoylcytosine | AC-29262 | N4 -(Benzoyl)cytosine

Specifications & Purity

≥97%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 504758424
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758424
• Canonical Smiles: C1=CC=C(C=C1)C(=O)NC2=CC=NC(=O)N2
• IUPAC Name: N-(2-oxo-1H-pyrimidin-6-yl)benzamide
• InChIKey: XBDUZBHKKUFFRH-UHFFFAOYSA-N
• INCHI: 1S/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16)
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)NC2=CC=NC(=O)N2
• WGK Germany: 3
• Molecular Weight: 215.21
• Beilstein: 25(3/4)3658
• Reaxy-Rn: 4436637
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4436637&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Pyrimidones Hydropyrimidines Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - Pyrimidone - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• External Descriptors: Not available

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(Human)

DCK Tchem Deoxycytidine kinase (530 Activities)

Discover Target: DCK

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

Associated Targets(non-human)

Influenza B virus (2113 Activities)

Explore this target

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

Influenza A virus (11224 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 339 °C
• Molecular Weight: 215.210 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 215.069 Da
• Monoisotopic Mass: 215.069 Da
• Topological Polar Surface Area: 70.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 354.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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