3-Deaza-2'-deoxyadenosine , CAS No.78582-17-9

CAS: 78582-17-9 Cat. No.: D1055275 PubChem CID: 122636

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1C(C(OC1N2C=NC3=C2C=CN=C3N)CO)O
• IUPAC Name: (2R,3S,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
• InChIKey: KMQPIRJQPAVGJL-DJLDLDEBSA-N
• INCHI: 1S/C11H14N4O3/c12-11-10-6(1-2-13-11)15(5-14-10)9-3-7(17)8(4-16)18-9/h1-2,5,7-9,16-17H,3-4H2,(H2,12,13)/t7-,8+,9+/m0/s1
• Isomeric SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2C=CN=C3N)CO)O
• Alternate CAS: 78582-17-9
• PubChem CID: 122636
• MeSH Entry Terms: 2'-deoxy-3-deazaadenosine;3-deaza-2'-deoxyadenosine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides
• Alternative Parents: Imidazo-[4,5-c]pyridines Aminopyridines and derivatives N-substituted imidazoles Imidolactams Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazole[4,5-c]pyridine ribonucleoside,ribonucleotide or analogue - Imidazopyridine - Imidazo-[4,5-c]pyridine - Aminopyridine - N-substituted imidazole - Pyridine - Imidolactam - Azole - Imidazole - Heteroaromatic compound - Tetrahydrofuran - Secondary alcohol - Azacycle - Oxacycle - Organoheterocyclic compound - Alcohol - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides. These are organic compounds in which the C-1 of a ribosyl moiety is N-linked to an imidazole[4,5-c]pyridine ring system. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) 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: 250.250 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 250.107 Da
• Monoisotopic Mass: 250.107 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 306.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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