2-Bromo-7H-purine-6-thiol - ≥95% , CAS No.139244-00-1

CAS: 139244-00-1 Cat. No.: B1020732 Molecular Weight: 231.080

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=NC2=C(N1)C(=S)N=C(N2)Br
• IUPAC Name: 2-bromo-3,7-dihydropurine-6-thione
• InChIKey: FAQOJEGXUUBBIW-UHFFFAOYSA-N
• INCHI: 1S/C5H3BrN4S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
• Molecular Weight: 231.080

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purinethiones
• Alternative Parents: Pyrimidinethiones 2-halopyrimidines Aryl bromides Imidazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purinethione - 2-halopyrimidine - Pyrimidinethione - Halopyrimidine - Aryl bromide - Aryl halide - Pyrimidine - Heteroaromatic compound - Azole - Imidazole - Azacycle - Organohalogen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Organobromide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purinethiones. These are purines in which the purine moiety bears a thioketone.
• 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: 231.080 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 229.926 Da
• Monoisotopic Mass: 229.926 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 229.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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