MRS 2179 - Moligand™, ≥98% , Antagonist of P2Y 1 receptor, CAS No.101204-49-3, Antagonist of P2Y 1 receptor

CAS: 101204-49-3 Cat. No.: M275550 分子式: C11H17N5O9P2.xNH3 分子量: 425.23（free basis）

GRADE & PURITY Moligand™, ≥98%

Synonyms

[(2R,3S,5R)-5-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate | J-000339 | ((2R,3S,5R)-5-(6-(Methylamino)-9H-purin-9-yl)-3-(phosphonooxy)tetrahydrofuran-2-yl)methyl dihydrogen phosphate | BDBM50318029 | DTXSID701016926

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

同義語

[(2R,3S,5R)-5-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate | J-000339 | ((2R,3S,5R)-5-(6-(Methylamino)-9H-purin-9-yl)-3-(phosphonooxy)tetrahydrofuran-2-yl)methyl dihydrogen phosphate | BDBM50318029 | DTXSID701016926

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Potent, selective, competitive P2Y 1 antagonist (K i = 100 nM). Inhibits ATP induced glutamate release in vitro and inhibits ADP ability to evoke platelet shape change and aggregation.

保管条件

Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

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™

アクションタイプ

ANTAGONIST

作用メカニズム

Antagonist of P2Y 1 receptor

注

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

純度

≥98%

名前と識別子

パブケム・シド

528765562

カノニカル・スマイル

CNC1=C2C(=NC=N1)N(C=N2)C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O

IUPAC Name

[(2R,3S,5R)-5-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

InChIKey

CCPLITQNIFLYQB-XLPZGREQSA-N

INCHI

1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7+,8+/m0/s1

異性体SMILES

CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O

分子量

425.23（free basis）

Reaxy-Rn

25113683

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25113683&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • 分類 Purine nucleotides
      • Subclass Purine deoxyribonucleotides
        • Level5 Purine deoxyribonucleoside bisphosphates
          • Level6 Purine deoxyribonucleoside 3',5'-bisphosphates

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• 分類: Purine nucleotides
• Subclass: Purine deoxyribonucleotides
• Intermediate Tree Nodes: Purine deoxyribonucleoside bisphosphates
• Direct Parent: Purine deoxyribonucleoside 3',5'-bisphosphates
• Alternative Parents: Ribonucleoside 3'-phosphates 6-alkylaminopurines Monoalkyl phosphates Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Oxolanes Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine deoxyribonucleoside 3',5'-bisphosphate - Ribonucleoside 3'-phosphate - 6-alkylaminopurine - 6-aminopurine - Imidazopyrimidine - Purine - Aminopyrimidine - Monoalkyl phosphate - N-substituted imidazole - Organic phosphoric acid derivative - Phosphoric acid ester - Pyrimidine - Alkyl phosphate - Imidolactam - Heteroaromatic compound - Oxolane - Azole - Imidazole - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as purine deoxyribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to each of two different hydroxyl groups of the ribose moiety, which lacks a hydroxyl group at position 2.
• 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）

P2RY1 Tchem P2Y purinoceptor 1 (0 Activities)

Discover Target: P2RY1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

化学的性質と物理的性質

• 溶解度: Soluble in water to 100 mM
• 分子量: 425.230 g/mol
• XLogP3: -2.900
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 7
• Exact Mass: 425.05 Da
• Monoisotopic Mass: 425.05 Da
• Topological Polar Surface Area: 198.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 617.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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