N-Benzoyladenosine - ≥97% , CAS No.4546-55-8

CAS: 4546-55-8 Cat. No.: B119477 Molecular Weight: 371.35 Beilstein Registry Number: 632501 EC Number: 610-251-3

GRADE & PURITY ≥97%

Synonyms

N-{9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9H-purin-6-yl}benzamide | N-Benzoyladenosine, 96% | N-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)benzamide;N6-Benzoyladenosine | AC-32168 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

N-{9-[(2R, 3R, 4S, 5R)-3, 4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9H-purin-6-yl}benzamide | N-Benzoyladenosine, 96% | N-(9-((2R, 3R, 4S, 5R)-3, 4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)benzamide;N6-Benzoyladenosine | AC-32168 |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197683
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197683
• Canonical Smiles: C1=CC=C(C=C1)C(=O)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
• IUPAC Name: N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
• InChIKey: NZDWTKFDAUOODA-CNEMSGBDSA-N
• INCHI: 1S/C17H17N5O5/c23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26)/t10-,12-,13-,17-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
• WGK Germany: 3
• Molecular Weight: 371.35
• Beilstein: 632501
• Reaxy-Rn: 24865980
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24865980&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine nucleosides
• Alternative Parents: Glycosylamines Pentoses Benzamides Purines and purine derivatives Benzoyl derivatives Pyrimidines and pyrimidine derivatives Imidolactams N-substituted imidazoles Heteroaromatic compounds Oxolanes Secondary carboxylic acid amides Secondary alcohols Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Primary alcohols Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - Glycosyl compound - N-glycosyl compound - Pentose monosaccharide - Benzamide - Benzoic acid or derivatives - Imidazopyrimidine - Purine - Benzoyl - N-substituted imidazole - Monosaccharide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Oxolane - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxide - Primary alcohol - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
• 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)

RD (1212 Activities)

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

Associated Targets(non-human)

Enterovirus A71 (1246 Activities)

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

J774.A1 (2436 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: [α]20/D -48° (C=1,DMSO)
• Melt Point(°C): 153°C
• Molecular Weight: 371.300 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 371.123 Da
• Monoisotopic Mass: 371.123 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 534.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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