2-Bromoadenosine - ≥97% , CAS No.146-76-9

CAS: 146-76-9 Cat. No.: B978309 PubChem CID: 10831407

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)O)Br)N
• IUPAC Name: (2R,3R,4S,5R)-2-(6-amino-2-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• InChIKey: PGHYIISMDPKFKH-UUOKFMHZSA-N
• INCHI: 1S/C10H12BrN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
• Isomeric SMILES: C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br)N
• Alternate CAS: 146-76-9
• PubChem CID: 10831407

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 6-aminopurines Pentoses 2-halopyrimidines Aminopyrimidines and derivatives Aryl bromides Imidolactams N-substituted imidazoles Heteroaromatic compounds Oxolanes Secondary alcohols 1,2-diols Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Primary amines Organobromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Pentose monosaccharide - Purine - Imidazopyrimidine - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl bromide - N-substituted imidazole - Aryl halide - Monosaccharide - Imidolactam - Pyrimidine - Oxolane - Imidazole - Azole - Heteroaromatic compound - 1,2-diol - Secondary alcohol - Organoheterocyclic compound - Azacycle - Oxacycle - Organonitrogen compound - Organooxygen compound - Primary alcohol - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Alcohol - Organobromide - Organohalogen 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

Chemical and Physical Properties

• Molecular Weight: 346.140 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 345.007 Da
• Monoisotopic Mass: 345.007 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 367.000
• 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