Adenosine, N(6)-benzoyl-2'-deoxy- , CAS No.305808-19-9

CAS: 305808-19-9 Cat. No.: A1292094 Molecular Weight: 355.36 PubChem CID: 107558

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1C(C(OC1N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)CO)O
• IUPAC Name: N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
• InChIKey: PIXHJAPVPCVZSV-YNEHKIRRSA-N
• INCHI: 1S/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12+,13+/m0/s1
• Isomeric SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)CO)O
• PubChem CID: 107558
• Molecular Weight: 355.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleosides
      • Subclass Purine 2'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleosides
• Subclass: Purine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine 2'-deoxyribonucleosides
• Alternative Parents: Purines and purine derivatives Benzamides Benzoyl derivatives Pyrimidines and pyrimidine derivatives N-substituted imidazoles Imidolactams Tetrahydrofurans Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine 2'-deoxyribonucleoside - Benzamide - Purine - Benzoic acid or derivatives - Imidazopyrimidine - Benzoyl - N-substituted imidazole - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Imidazole - Tetrahydrofuran - Azole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. These are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.
• 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: 355.300 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 355.128 Da
• Monoisotopic Mass: 355.128 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 504.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1