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 Formula: C11H17N5O9P2.xNH3 Molecular Weight: 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

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of P2Y 1 receptor

Note

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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528765562
• Canonical Smiles: 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
• Isomeric SMILES: CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O
• Molecular Weight: 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
    • Class Purine nucleotides
      • Subclass Purine deoxyribonucleotides
        • Level5 Purine deoxyribonucleoside bisphosphates
          • Level6 Purine deoxyribonucleoside 3',5'-bisphosphates

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: 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
• Description: 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

Associated Targets(Human)

P2RY1 Tchem P2Y purinoceptor 1 (0 Activities)

Discover Target: P2RY1

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

Chemical and Physical Properties

• Solubility: Soluble in water to 100 mM
• Molecular Weight: 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