Etofylline - ≥98%(HPLC) , CAS No.519-37-9

CAS: 519-37-9 Cat. No.: B134484 分子式: C₉H₁₂N₄O₃ 分子量: 224.22 EC番号: 208-269-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

Etofillina [DCIT] | HMS3370P21 | s5029 | Spectrum_000319 | BSPBio_000063 | Hydroxyethyltheophylline | 7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | Etofylline [INN:BAN] | L164909TBI | 7-hydroxyethyltheophylline | Etofillina | Sp

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

Etofillina [DCIT] | HMS3370P21 | s5029 | Spectrum_000319 | BSPBio_000063 | Hydroxyethyltheophylline | 7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | Etofylline [INN:BAN] | L164909TBI | 7-hydroxyethyltheophylline | Etofillina | Sp

仕様と純度

≥98%(HPLC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 488179644
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488179644
• カノニカル・スマイル: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO
• IUPAC Name: 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
• InChIKey: NWPRCRWQMGIBOT-UHFFFAOYSA-N
• INCHI: 1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
• 異性体SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO
• WGKドイツ: 3
• RTECS: XH5850000
• 分子量: 224.22
• Reaxy-Rn: 251760
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=251760&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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 Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Alkanolamine - Azacycle - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• 説明: 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

関連ターゲット（人間）

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Discover Target: ADORA1

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

LMNA Tbio Prelamin-A/C (36751 Activities)

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GMNN Tbio Geminin (128009 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

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関連ターゲット（非人間）

ampC Beta-lactamase AmpC (62480 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Plasmodium falciparum (966862 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Tissue (19 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility in hot Water almost transparency
• 融点（°C）: 163 °C
• 分子量: 224.220 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 224.091 Da
• Monoisotopic Mass: 224.091 Da
• Topological Polar Surface Area: 78.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 322.000
• 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

参考文献

1. Yuchuan Li, Chang He, Xinlei Yu, Jingtao Zhou, Wei Ran, Yuqiong Chen, Dejiang Ni.  (2021)  Effects of red-light withering on the taste of black tea as revealed by non-targeted metabolomics and transcriptomics analysis.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2021.111620]

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 519-37-9, the molecular formula is C9H12N4O3, and the molecular weight is 224.22 g/mol. InChIKey NWPRCRWQMGIBOT-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.