(R,S)-PHPNECA - Moligand™ , Agonist of A 1 receptor;Agonist of A 2A receptor;Agonist of A 3 receptor, CAS No.155036-68-3, Agonist of A 1 receptor;Agonist of A 2A receptor;Agonist of A 3 receptor

CAS: 155036-68-3 Cat. No.: R611151 PubChem CID: 91827339

GRADE & PURITY Moligand™

Synonyms

(R,S)-2-phenylhydroxypropynyl-NECA;2-(3-hydroxy-3-phenyl)propyn-1-yladenosine-5'-N-ethyluronamide

Storage

Room temperature

Specifications

Synonyms

(R, S)-2-phenylhydroxypropynyl-NECA;2-(3-hydroxy-3-phenyl)propyn-1-yladenosine-5'-N-ethyluronamide

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of A 1 receptor;Agonist of A 2A receptor;Agonist of A 3 receptor

Names and Identifiers

• Canonical Smiles: CCNC(=O)[C@H]1O[C@H]([C@H]([C@H]1O)O)n1cnc2c1nc(C#CC(c1ccccc1)O)nc2N
• InChIKey: WOAZCBPWCCREDO-CERUIEQFSA-N
• INCHI: 1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26)/t12?,15-,16+,17+,21-/m1/s1
• Isomeric SMILES: CCNC(=O)[C@@H]1[C@@H]([C@@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C#CC(C4=CC=CC=C4)O)N)O)O
• PubChem CID: 91827339

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: Glycosylamines 6-aminopurines Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Benzene and substituted derivatives Oxolanes Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Aromatic alcohols Organic oxides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Imidazopyrimidine - Purine - Aminopyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Imidolactam - Benzenoid - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Oxolane - Secondary carboxylic acid amide - Secondary alcohol - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Aromatic alcohol - Organooxygen compound - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Alcohol - Amine - Primary amine - Organonitrogen compound - 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)

ADORA1 Tclin Adenosine receptor A1 (1 Activities)

Discover Target: ADORA1

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)