Adenosine Amine Congener - ≥98% , CAS No.96760-69-9

CAS: 96760-69-9 Cat. No.: A346845 Formule: C₂₈H₃₂N₈O₆ Poids moléculaire: 576.6

QUALITÉ & PURETÉ ≥98%

Synonyms

C28H32N8O6 | SMR001230680 | A848842 | N-(2-aminoethyl)-2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide | N-(4-(2-((4-(2-((2-Aminoethyl)amino)-2-oxoethyl)phenyl)amino)-2-oxoeth

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Vue d’ensemble

Adenosine Amine Congener is shown to be an aqueous-soluble Adenosine A1-R agonist.

Spécifications

Synonymes

C28H32N8O6 | SMR001230680 | A848842 | N-(2-aminoethyl)-2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide | N-(4-(2-((4-(2-((2-Aminoethyl)amino)-2-oxoethyl)phenyl)amino)-2-oxoeth

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

Potent aqueous-soluble A1 adenosine receptor agonist.

Conditions de stockage de stockage

Store at 2-8°C,Protected from light

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

508816312

Sourires canoniques

C1=CC(=CC=C1CC(=O)NC2=CC=C(C=C2)CC(=O)NCCN)NC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)O

IUPAC Name

N-(2-aminoethyl)-2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide

InChIKey

JFRJCQJVFMHZOO-QZHHGCDDSA-N

INCHI

1S/C28H32N8O6/c29-9-10-30-21(38)11-16-1-5-18(6-2-16)34-22(39)12-17-3-7-19(8-4-17)35-26-23-27(32-14-31-26)36(15-33-23)28-25(41)24(40)20(13-37)42-28/h1-8,14-15,20,24-25,28,37,40-41H,9-13,29H2,(H,30,38)(H,34,39)(H,31,32,35)/t20-,24-,25-,28-/m1/s1

Isomères SMILES

C1=CC(=CC=C1CC(=O)NC2=CC=C(C=C2)CC(=O)NCCN)NC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O

Poids moléculaire

576.6

Reaxy-Rn

24789713

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24789713&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Classe: Purine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine nucleosides
• Alternative Parents: Glycosylamines 6-aminopurines Pentoses Phenylacetamides Anilides Aniline and substituted anilines N-arylamides Aminopyrimidines and derivatives Imidolactams N-substituted imidazoles Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Oxacyclic compounds Monoalkylamines Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Pentose monosaccharide - Phenylacetamide - Imidazopyrimidine - Purine - Anilide - Aniline or substituted anilines - N-arylamide - Aminopyrimidine - Monocyclic benzene moiety - Monosaccharide - N-substituted imidazole - Pyrimidine - Imidolactam - Benzenoid - Tetrahydrofuran - Azole - Imidazole - Heteroaromatic compound - Secondary alcohol - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Oxacycle - Secondary amine - Carboxylic acid derivative - Organoheterocyclic compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary aliphatic amine - Alcohol - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Primary alcohol - 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

Cibles associées (humaines)

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)

Propriétés chimiques et physiques

• Solubilité: DMSO or 0.1 M acetic acid (12 nM)
• Sensibilité: light sensitive
• Point d'ébullition (°C): 458.3° C at 760 mmHg
• Poids moléculaire: 576.600 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 11
• Exact Mass: 576.244 Da
• Monoisotopic Mass: 576.244 Da
• Topological Polar Surface Area: 210.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 886.000
• 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