N6-Benzoyladenine - ≥98%(HPLC) , CAS No.4005-49-6

CAS: 4005-49-6 Cat. No.: N134647 Molecular Weight: 239.24 Beilstein Registry Number: 26(4)3583 EC Number: 629-048-6

GRADE & PURITY ≥98%(HPLC)

Synonyms

BDBM85771 | N-(9H-purin-6-yl)benzamide, AldrichCPR | N-(9H-Purin-6-yl)benzamide # | MFCD00037927 | N4-Benzoyladenine | N6-Benzoyladenine, >=99% | ADENINE, N6-BENZOYL- | STL220128 | AC-32453 | O11997 | 6-Benzamidopurine | 7BQB2WI1II | N-[3-[7-[(2,5-dimethy

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

It is used in the organic synthesis of adenine derivative molecules such as bicyclic adenine nucleoside via a condensation reaction between L-threo-pentofuranose derivative 1 and 6-N-benzoyladenine and to produce oxy-peptide nucleic acids.

Specifications

Synonyms

BDBM85771 | N-(9H-purin-6-yl)benzamide, AldrichCPR | N-(9H-Purin-6-yl)benzamide # | MFCD00037927 | N4-Benzoyladenine | N6-Benzoyladenine, >=99% | ADENINE, N6-BENZOYL- | STL220128 | AC-32453 | O11997 | 6-Benzamidopurine | 7BQB2WI1II | N-[3-[7-[(2, 5-dimethy

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504756352
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756352
• Canonical Smiles: C1=CC=C(C=C1)C(=O)NC2=NC=NC3=C2NC=N3
• IUPAC Name: N-(7H-purin-6-yl)benzamide
• InChIKey: QQJXZVKXNSFHRI-UHFFFAOYSA-N
• INCHI: 1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)NC2=NC=NC3=C2NC=N3
• Molecular Weight: 239.24
• Beilstein: 26(4)3583
• Reaxy-Rn: 20585
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20585&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purines and purine derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Pyrimidines and pyrimidine derivatives Imidolactams Imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Purine - Benzoyl - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole 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)

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

SNCA Tchem Alpha-synuclein (10960 Activities)

Discover Target: SNCA

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

Associated Targets(non-human)

Tb08.26N11.790 Pteridine reductase, putative (125 Activities)

Discover Target: Tb08.26N11.790

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in methanol, methylcellosolye, DMSO
• Melt Point(°C): 242 °C
• Molecular Weight: 239.230 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 239.081 Da
• Monoisotopic Mass: 239.081 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 305.000
• 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