1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-7-(2-oxopropyl)- , CAS No.101072-01-9

CAS: 101072-01-9 Cat. No.: H1004764 Molecular Weight: 301.100

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)CN1C2=C(N=C1Br)N(C(=O)NC2=O)C
• IUPAC Name: 8-bromo-3-methyl-7-(2-oxopropyl)purine-2,6-dione
• InChIKey: KWVAIJKGSCETHM-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrN4O3/c1-4(15)3-14-5-6(11-8(14)10)13(2)9(17)12-7(5)16/h3H2,1-2H3,(H,12,16,17)
• Molecular Weight: 301.100

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: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Pyrimidones Aryl bromides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Lactams Ketones Ureas Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organobromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Aryl bromide - Aryl halide - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Ketone - Lactam - Urea - Azacycle - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine 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: 301.100 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 299.986 Da
• Monoisotopic Mass: 299.986 Da
• Topological Polar Surface Area: 84.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 388.000
• 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