Adenosine, N-benzoyl- , CAS No.4326455

CAS: 4326455 Cat. No.: A991358 Molecular Weight: 371.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• 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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
• InChIKey: NZDWTKFDAUOODA-UHFFFAOYSA-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)
• Molecular Weight: 371.300

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 Purines and purine derivatives Benzamides Benzoyl derivatives Pyrimidines and pyrimidine derivatives N-substituted imidazoles Imidolactams Oxolanes Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - Glycosyl compound - N-glycosyl compound - Pentose monosaccharide - Benzamide - Benzoic acid or derivatives - Imidazopyrimidine - Purine - Benzoyl - Monocyclic benzene moiety - Monosaccharide - Imidolactam - Benzenoid - N-substituted imidazole - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Oxolane - Secondary carboxylic acid amide - Carboxamide group - Secondary alcohol - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Organonitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Primary alcohol - 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

Chemical and Physical Properties

• 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: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1