Xanthine - Moligand™, ≥98% , CAS No.69-89-6

CAS: 69-89-6 Cat. No.: X104264 分子式: C₅H₄N₄O₂ 分子量: 152.11 Beilstein Registry Number: 8733 EC番号: 200-718-6

GRADE & PURITY Moligand™, ≥98%

Synonyms

1262670-81-4 | NSC_1188 | Z57825360 | 1AVZ07U9S7 | S3693 | 1H-Purine-2,6-diol | CHEBI:48517 | 1H-Purine-2,6(3H,7H)-dione | 2,6-dioxopurine | HMS1659G11 | AM83905 | MFCD00078453 | 3,7-dihydro-purine-2,6-dione | 3,7-dihydropurine-2,6-dione | 9H-Purine-2,3H)

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

概要

Xanthine is synthesized from guanine in the presence of enzyme guanine deaminase. Xanthine oxidase catalyzes the production of xanthine from hypoxanthine and its subsequent breakdown to uric acid.Xanthine derivatives are present in coffee, tea and cocoa seeds. Xanthine being a flexible molecule, could serve as a lead for the generation of pharmacologically active compounds.

Specifications

同義語

1262670-81-4 | NSC_1188 | Z57825360 | 1AVZ07U9S7 | S3693 | 1H-Purine-2,6-diol | CHEBI:48517 | 1H-Purine-2,6(3H,7H)-dione | 2,6-dioxopurine | HMS1659G11 | AM83905 | MFCD00078453 | 3,7-dihydro-purine-2,6-dione | 3,7-dihydropurine-2,6-dione | 9H-Purine-2,3H)

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

A high level of xanthine is implicated in metabolic disorders like Lesch-Nyhan syndrome. Xanthine based biosensor may be useful for detecting xanthine in food and clinical samples. The blood and urine samples of patients with renal failure, gout and xanth

保管条件

Store at 2-8°C,Protected from light

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

純度

≥98%

名前と識別子

パブケム・シド

488179609

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488179609

カノニカル・スマイル

C1=NC2=C(N1)C(=O)NC(=O)N2

IUPAC Name

3,7-dihydropurine-2,6-dione

InChIKey

LRFVTYWOQMYALW-UHFFFAOYSA-N

INCHI

1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

異性体SMILES

C1=NC2=C(N1)C(=O)NC(=O)N2

WGKドイツ

3

RTECS

ZD7700000

分子量

152.11

Beilstein

8733

Reaxy-Rn

609330

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 Vinylogous amides Imidazoles 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 - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - 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: 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

関連ターゲット（人間）

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

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

XDH Tclin Xanthine dehydrogenase (1038 Activities)

Discover Target: XDH

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

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

HPRT1 Tchem Hypoxanthine-guanine phosphoribosyltransferase (369 Activities)

Discover Target: HPRT1

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

PDE4A Tclin Phosphodiesterase 4 (3344 Activities)

Discover Target: PDE4A

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

関連ターゲット（非人間）

deoA Thymidine phosphorylase (531 Activities)

Discover Target: deoA

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

Plasmodium falciparum (966862 Activities)

Explore this target

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Toxoplasma gondii (4585 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Ricin (144 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 1mol/L NaOH almost transparency；Soluble in water(0.067g/L). NH4OH: freely soluble
• 感度: light sensitive
• 融点（°C）: 379℃
• 分子量: 152.110 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 152.033 Da
• Monoisotopic Mass: 152.033 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 217.000
• 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