Tetrahydro-1H-purine-2,6,8(3H)-trione , CAS No.872266-03-0

CAS: 872266-03-0 Cat. No.: T930410 Peso molecular: 170.130

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C12C(NC(=O)N1)NC(=O)NC2=O
• IUPAC Name: 4,5,7,9-tetrahydro-3H-purine-2,6,8-trione
• InChIKey: TVWHNULVHGKJHS-UHFFFAOYSA-N
• INCHI: 1S/C5H6N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-2H,(H2,6,7,11)(H2,8,9,10,12)
• Peso molecular: 170.130

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: Purinones Alpha amino acids and derivatives Alkaloids and derivatives Pyrimidones N-acyl ureas Imidazolidinones Diazinanes Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Xanthine - Alpha-amino acid or derivatives - Purinone - Alkaloid or derivatives - Ureide - N-acyl urea - Pyrimidone - 1,3-diazinane - Imidazolidinone - Pyrimidine - Dicarboximide - Imidazolidine - Urea - Carbonic acid derivative - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 170.130 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 170.044 Da
• Monoisotopic Mass: 170.044 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 276.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1