MRS 2395 - Moligand™,≥98% , CAS No.491611-55-3

CAS: 491611-55-3 Cat. No.: M336286 Molecular Weight: 439.94

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-{[2-Chloro-6-(methylamino)-9H-purin-9-yl]methyl}propane-1,3-diyl bis(2,2-dimethylpropanoate) | DTXSID40435170 | 2,2-DIMETHYL-PROPIONIC ACID 3-(2-CHLORO-6-METHYLAMINOPURIN-9-YL)-2-(2,2-DIMETHYL-PROPIONYLOXYMETHYL)-PROPYL ESTER | BDBM50549523 | HY-136501

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

MRS 2395 is an antagonist for the P2Y12 purinoceptor, which causes platelet aggregation in rats via ADP induction. Studies indicate that MRS 2395 reverses the inhibition of cAMP in rat and human platelets by antagonizing the effects of ADP on cAMP in the presence of PGE. It is known that this inhibition occurs without affecting the purinoceptor P2Y1 in transfected astrocytoma cells.

Specifications

Synonyms

2-{[2-Chloro-6-(methylamino)-9H-purin-9-yl]methyl}propane-1, 3-diyl bis(2, 2-dimethylpropanoate) | DTXSID40435170 | 2, 2-DIMETHYL-PROPIONIC ACID 3-(2-CHLORO-6-METHYLAMINOPURIN-9-YL)-2-(2, 2-DIMETHYL-PROPIONYLOXYMETHYL)-PROPYL ESTER | BDBM50549523 | HY-136501

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, 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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(=O)OCC(CN1C=NC2=C(N=C(N=C21)Cl)NC)COC(=O)C(C)(C)C
• IUPAC Name: [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate
• InChIKey: NASABYJQIYJDID-UHFFFAOYSA-N
• INCHI: 1S/C20H30ClN5O4/c1-19(2,3)16(27)29-9-12(10-30-17(28)20(4,5)6)8-26-11-23-13-14(22-7)24-18(21)25-15(13)26/h11-12H,8-10H2,1-7H3,(H,22,24,25)
• Isomeric SMILES: CC(C)(C)C(=O)OCC(CN1C=NC2=C(N=C(N=C21)Cl)NC)COC(=O)C(C)(C)C
• WGK Germany: 3
• Molecular Weight: 439.94
• Reaxy-Rn: 9289885
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9289885&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: 6-aminopurines
• Direct Parent: 6-alkylaminopurines
• Alternative Parents: Aminopyrimidines and derivatives 2-halopyrimidines N-substituted imidazoles Imidolactams Dicarboxylic acids and derivatives Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Imidolactam - Pyrimidine - Dicarboxylic acid or derivatives - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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)

P2RY12 Tclin Purinergic receptor P2Y12 (2369 Activities)

Discover Target: P2RY12

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO: >10 mg/mL: water: insoluble
• Sensitivity: Light sensitive
• Molecular Weight: 439.900 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 439.199 Da
• Monoisotopic Mass: 439.199 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 577.000
• 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