7-Methylxanthine - ≥97% , CAS No.552-62-5

CAS: 552-62-5 Cat. No.: M111858 Fórmula: C₆H₆N₄O₂ Peso molecular: 166.14 Beilstein Registry Number: 171027 Número EC: 209-019-0

GRADE & PURITY ≥97%

Synonyms

2,6-Dihydroxy-7-methylpurine | 7-methyl xanthine | CHEBI:48991 | MFCD00037979 | PDSP2_001024 | 7-Methylxanthine | 7-Methyl-2,6-dioxypurin | BDBM82522 | Heteroxanthin | 7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | FT-0672370 | 1H-Purine-2, 3,7-dihydro

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

General description：

7-Methylxanthine is an oxopurine, which belongs to the class of xanthines. It may be synthesized by the reaction between 4-amino-1-methylimidazole-5-carboxamide and diethyl carbonate.

description：

7-Methylxanthine can be used as a building block to synthesize tricyclic imidazo[2,1-i]purinone derivatives as potential adenosine receptor antagonists

Specifications

Sinónimos

2,6-Dihydroxy-7-methylpurine | 7-methyl xanthine | CHEBI:48991 | MFCD00037979 | PDSP2_001024 | 7-Methylxanthine | 7-Methyl-2,6-dioxypurin | BDBM82522 | Heteroxanthin | 7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | FT-0672370 | 1H-Purine-2, 3,7-dihydro

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504754284

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754284

Sonrisas canónicas

CN1C=NC2=C1C(=O)NC(=O)N2

IUPAC Name

7-methyl-3H-purine-2,6-dione

InChIKey

PFWLFWPASULGAN-UHFFFAOYSA-N

INCHI

1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

Isómeros SMILES

CN1C=NC2=C1C(=O)NC(=O)N2

WGK Alemania

3

Peso molecular

166.14

Beilstein

171027

Reaxy-Rn

171027

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=171027&ln=

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: Alkaloids and derivatives Hydroxypyrimidines N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - Alkaloid or derivatives - Hydroxypyrimidine - Pyrimidine - N-substituted imidazole - Heteroaromatic compound - Imidazole - Azole - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Aromatic 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: a small molecule

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

Objetivos asociados (humanos)

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Discover Target: ADORA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GDA Tbio Guanine deaminase (19 Activities)

Discover Target: GDA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adora2b Adenosine A2 receptor (1828 Activities)

Discover Target: Adora2b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in dimethyl sulfoxide. Insoluble in water.
• Punto de fusión (°C): ≥300℃
• Peso molecular: 166.140 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 166.049 Da
• Monoisotopic Mass: 166.049 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 242.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 552-62-5, the molecular formula is C6H6N4O2, and the molecular weight is 166.14 g/mol. InChIKey PFWLFWPASULGAN-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.