AB-MECA - Moligand™,≥98% , Agonist of A 2A receptor;Agonist of A 3 receptor, CAS No.152918-26-8, Agonist of A 2A receptor;Agonist of A 3 receptor

CAS: 152918-26-8 Cat. No.: A353805 Molecular Weight: 399.40

GRADE & PURITY Moligand™, ≥98%

Synonyms

LDYMCRRFCMRFKB-MOROJQBDSA-N | 5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide | NCGC00162075-03 | NCGC00162075-01 | GTPL416 | MS-26768 | BDBM21242 | F85315 | NCGC00162075-02 | Q27074104 | AB-MECA, solid | NCGC00162

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

This is a high affinity A3 adenosine receptor agonist.

Specifications

Synonyms

LDYMCRRFCMRFKB-MOROJQBDSA-N | 5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3, 4-dihydroxy-N-methyloxolane-2-carboxamide | NCGC00162075-03 | NCGC00162075-01 | GTPL416 | MS-26768 | BDBM21242 | F85315 | NCGC00162075-02 | Q27074104 | AB-MECA, solid | NCGC00162

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Mechanism of action

Agonist of A 2A receptor;Agonist of A 3 receptor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)NCC4=CC=C(C=C4)N)O)O
• IUPAC Name: (2S,3S,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• InChIKey: LDYMCRRFCMRFKB-MOROJQBDSA-N
• INCHI: 1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
• Isomeric SMILES: CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC=C(C=C4)N)O)O
• WGK Germany: 3
• Molecular Weight: 399.40
• Reaxy-Rn: 24875399
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24875399&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine nucleosides
• Alternative Parents: 6-alkylaminopurines Glycosylamines Aniline and substituted anilines Benzylamines Aminopyrimidines and derivatives Imidolactams N-substituted imidazoles Oxolanes Heteroaromatic compounds Secondary carboxylic acid amides 1,2-diols Secondary alcohols Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Carbonyl compounds Primary amines Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - Glycosyl compound - N-glycosyl compound - 6-alkylaminopurine - 6-aminopurine - Imidazopyrimidine - Purine - Benzylamine - Aniline or substituted anilines - Aminopyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Imidolactam - Benzenoid - Oxolane - Azole - Imidazole - Heteroaromatic compound - Amino acid or derivatives - Secondary carboxylic acid amide - Secondary alcohol - 1,2-diol - Carboxamide group - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Primary amine - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Alcohol - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
• 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)

ADORA2A Tclin Adenosine receptor A2a (1 Activities)

Discover Target: ADORA2A

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

ADORA3 Tchem Adenosine receptor A3 (1 Activities)

Discover Target: ADORA3

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

Chemical and Physical Properties

• Solubility: Soluble in 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.3 mg/mL: ethanol: 1 mg/mL: DMSO: 10 mg/mL: dilute aqueous base: 3.5 mg/mL: water: insoluble
• Molecular Weight: 399.400 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 399.166 Da
• Monoisotopic Mass: 399.166 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 576.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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