7-Benzyl-3-methylxanthine , CAS No.56025-86-6

CAS: 56025-86-6 Cat. No.: B1069042 Fórmula: C₁₃H₁₂N₄O₂ Peso molecular: 256.27 PubChem CID: 685630

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: CN1C2=C(C(=O)NC1=O)N(C=N2)CC3=CC=CC=C3
• IUPAC Name: 7-benzyl-3-methylpurine-2,6-dione
• InChIKey: NGGPQVDOOZWSIG-UHFFFAOYSA-N
• INCHI: 1S/C13H12N4O2/c1-16-11-10(12(18)15-13(16)19)17(8-14-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,18,19)
• SMILES isoméricas: CN1C2=C(C(=O)NC1=O)N(C=N2)CC3=CC=CC=C3
• PubChem CID: 685630
• Peso molecular: 256.27

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 Pyrimidones N-substituted imidazoles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - 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: 256.260 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 256.096 Da
• Monoisotopic Mass: 256.096 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 381.000
• 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 56025-86-6, the molecular formula is C13H12N4O2, and the molecular weight is 256.27 g/mol. InChIKey NGGPQVDOOZWSIG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.