MRS-3777 hemioxalate - ≥95% , CAS No.1186195-57-2

CAS: 1186195-57-2 Cat. No.: M647744 Molecular Weight: 2309.329003 PubChem CID: 56972200

GRADE & PURITY ≥95%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

MRS-3777 hemioxalate is a selective adenosine A3 receptor antagonist

Form:Solid

IC50& Target:adenosine A3 receptor

Specifications

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

MRS-3777 hemioxalate is a selective adenosine A3 receptor antagonist.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)OC4=CC=CC=C4.C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)OC4=CC=CC=C4.C(=O)(C(=O)O)O
• IUPAC Name: N-cyclohexyl-2-phenoxy-7H-purin-6-amine;oxalic acid
• InChIKey: ICOKMZZMQHZKGX-UHFFFAOYSA-N
• INCHI: 1S/2C17H19N5O.C2H2O4/c2*1-3-7-12(8-4-1)20-16-14-15(19-11-18-14)21-17(22-16)23-13-9-5-2-6-10-13;3-1(4)2(5)6/h2*2,5-6,9-12H,1,3-4,7-8H2,(H2,18,19,20,21,22);(H,3,4)(H,5,6)
• Isomeric SMILES: C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)OC4=CC=CC=C4.C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)OC4=CC=CC=C4.C(=O)(C(=O)O)O
• PubChem CID: 56972200
• Molecular Weight: 2309.329003

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: 6-alkylaminopurines Phenoxy compounds Phenol ethers Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Dicarboxylic acids and derivatives Imidazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Diaryl ether - 6-alkylaminopurine - 6-aminopurine - Imidazopyrimidine - Purine - Phenoxy compound - Phenol ether - Aminopyrimidine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (250.38 mM; ultrasonic and adjust pH to 3 with HCl) H2O : <0.1 mg/mL (insoluble)
• Molecular Weight: 708.800 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 9
• Exact Mass: 708.313 Da
• Monoisotopic Mass: 708.313 Da
• Topological Polar Surface Area: 226.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 442.000
• 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: 3

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