AC1Q3Xmj , CAS No.91448-32-7

CAS: 91448-32-7 Cat. No.: A973179 Fórmula: C₇H₇N₅O₄ Peso molecular: 225.160

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

CN1C2=C(N=C1[N+](=O)[O-])N(C(=O)NC2=O)C

IUPAC Name

3,7-dimethyl-8-nitropurine-2,6-dione

InChIKey

OQHHUXUHSSFYQJ-UHFFFAOYSA-N

INCHI

1S/C7H7N5O4/c1-10-3-4(8-6(10)12(15)16)11(2)7(14)9-5(3)13/h1-2H3,(H,9,13,14)

Peso molecular

225.160

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Nitroaromatic compounds Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Nitroaromatic compound - Pyrimidone - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Organic nitro compound - C-nitro compound - Urea - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic salt - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 225.160 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 225.05 Da
• Monoisotopic Mass: 225.05 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 366.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 91448-32-7, the molecular formula is C7H7N5O4, and the molecular weight is 225.160 g/mol. InChIKey OQHHUXUHSSFYQJ-UHFFFAOYSA-N.

What documentation is provided?

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