BzATP triethylammonium salt - ≥95% , CAS No.112898-15-4

CAS: 112898-15-4 Cat. No.: B275732 Molecular Weight: 715.39（anhydrous free acid basis） PubChem CID: 71308559

GRADE & PURITY ≥95%

Synonyms

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-benzoylbenzoate;N,N-diethylethanamine | C24H24N5O15P3.C18H45N3 | 3'-O-(4-Benzoylbenzoyl)adenosine 5'-(tetrahydrogen triphosp

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

[(2R, 3S, 4R, 5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-benzoylbenzoate;N, N-diethylethanamine | C24H24N5O15P3.C18H45N3 | 3'-O-(4-Benzoylbenzoyl)adenosine 5'-(tetrahydrogen triphosp

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Prototypic P2X 7 receptor agonist, showing 5-10 fold greater potency than ATP (pEC 50 = 6.5). Also exhibits activity at other P2 receptors (EC 50 values are 5 and 63 μM at P2X 3 and P2Y 11 , respectively). Shows high potency at P2X 1 receptor (pEC 50 = 8.

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

AGONIST

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCN(CC)CC.C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)OC3C(OC(C3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-benzoylbenzoate;N,N-diethylethanamine
• InChIKey: HVOVBTNCGADRTH-WBLDMZOZSA-N
• INCHI: 1S/C24H24N5O15P3.C6H15N/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13;1-4-7(5-2)6-3/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35);4-6H2,1-3H3/t16-,19-,20-,23-;/m1./s1
• Isomeric SMILES: CCN(CC)CC.C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• PubChem CID: 71308559
• Molecular Weight: 715.39（anhydrous free acid basis）

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleotides
• Subclass: Purine ribonucleotides
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine ribonucleoside triphosphates
• Alternative Parents: Purine ribonucleoside monophosphates Pentose phosphates Benzophenones Diphenylmethanes Aryl-phenylketones Glycosylamines Monosaccharide phosphates 6-aminopurines Benzoic acid esters Benzoyl derivatives Aminopyrimidines and derivatives Monoalkyl phosphates N-substituted imidazoles Imidolactams Heteroaromatic compounds Oxolanes Amino acids and derivatives Secondary alcohols Carboxylic acid esters Trialkylamines Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Primary amines
• Molecular Framework: Not available
• Substituents: Purine ribonucleoside triphosphate - Purine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Benzophenone - Aryl-phenylketone - Diphenylmethane - N-glycosyl compound - Glycosyl compound - 6-aminopurine - Pentose monosaccharide - Monosaccharide phosphate - Benzoate ester - Imidazopyrimidine - Purine - Benzoic acid or derivatives - Benzoyl - Aryl ketone - Aminopyrimidine - Monoalkyl phosphate - Alkyl phosphate - Organic phosphoric acid derivative - Pyrimidine - Monocyclic benzene moiety - Monosaccharide - Phosphoric acid ester - N-substituted imidazole - Benzenoid - Imidolactam - Azole - Heteroaromatic compound - Imidazole - Oxolane - Ketone - Secondary alcohol - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid ester - Oxacycle - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water to 100 mM
• Molecular Weight: 816.600 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 16
• Exact Mass: 816.169 Da
• Monoisotopic Mass: 816.169 Da
• Topological Polar Surface Area: 306.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1300.000
• 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: 2

XLogP3