BzATP - Moligand™ , Agonist of P2X1;Agonist of P2X3;Agonist of P2X4;Agonist of P2X7;Agonist of P2Y 11 receptor, CAS No.81790-82-1, Agonist of P2X1;Agonist of P2X3;Agonist of P2X4;Agonist of P2X7;Agonist of P2Y 11 receptor

CAS: 81790-82-1 Cat. No.: B608269 PubChem CID: 115205

QUALITÀ & PUREZZA Moligand™

Synonyms

BzATP|81790-82-1|3'-O-(4-Benzoyl)benzoyl ATP|3'-O-(4-Benzoyl)benzoyladenosine 5'-triphosphate|3'-O-(4-Benzoylbenzoyl)ATP|Adenosine 5'-(tetrahydrogen triphosphate), 3'-(4-benzoylbenzoate)|4P5DXU1F8Q|CHEBI:34316|phenol, 4,4'-thiobis[3-dodecyl-|[(2R,3S,4R,5R

Storage

Room temperature

Specifiche

Sinonimi

BzATP | 81790-82-1 | 3'-O-(4-Benzoyl)benzoyl ATP | 3'-O-(4-Benzoyl)benzoyladenosine 5'-triphosphate | 3'-O-(4-Benzoylbenzoyl)ATP | Adenosine 5'-(tetrahydrogen triphosphate), 3'-(4-benzoylbenzoate) | 4P5DXU1F8Q | CHEBI:34316 | phenol, 4,4'-thiobis[3-dodecyl- | [(2R,3S,4R,5R

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

AGONIST

Meccanismo d'azione

Agonist of P2X1;Agonist of P2X3;Agonist of P2X4;Agonist of P2X7;Agonist of P2Y 11 receptor

Nomi e identificatori

Sorrisi canonici

O[C@@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)O)O)O

IUPAC Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-(hydroxy-phosphonooxyphosphoryl)oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-(benzoyl)benzoate

InChIKey

AWJJLYZBWRIBCZ-UGTJMOTHSA-N

INCHI

1S/C24H24N5O15P3/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/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/t16-,19-,20-,23-/m1/s1

Isomeri SMILES

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

115205

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Classe: Purine nucleotides
• Subclass: Purine ribonucleotides
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine ribonucleoside triphosphates
• Alternative Parents: Purine ribonucleoside monophosphates Pentose phosphates Benzophenones Aryl-phenylketones Diphenylmethanes Glycosylamines 6-aminopurines Benzoic acid esters Monosaccharide phosphates Benzoyl derivatives Aminopyrimidines and derivatives Monoalkyl phosphates N-substituted imidazoles Imidolactams Heteroaromatic compounds Tetrahydrofurans Carboxylic acid esters Secondary alcohols Amino acids and derivatives Monocarboxylic acids and derivatives Oxacyclic compounds Azacyclic compounds Organic oxides Organopnictogen compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine ribonucleoside triphosphate - Purine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Benzophenone - Aryl-phenylketone - Diphenylmethane - N-glycosyl compound - Glycosyl compound - Monosaccharide phosphate - Benzoate ester - 6-aminopurine - Pentose monosaccharide - Benzoic acid or derivatives - Imidazopyrimidine - Purine - Benzoyl - Aryl ketone - Monoalkyl phosphate - Aminopyrimidine - Benzenoid - Alkyl phosphate - N-substituted imidazole - Organic phosphoric acid derivative - Monocyclic benzene moiety - Phosphoric acid ester - Imidolactam - Monosaccharide - Pyrimidine - Heteroaromatic compound - Tetrahydrofuran - Imidazole - Azole - Amino acid or derivatives - Carboxylic acid ester - Secondary alcohol - Ketone - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Oxacycle - Monocarboxylic acid or derivatives - Primary amine - Amine - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: 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: purine ribonucleoside triphosphate

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

Obiettivi associati (umani)

P2RX3 Tclin P2X purinoceptor 3 (0 Activities)

Discover Target: P2RX3

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

P2RX4 Tchem P2X purinoceptor 4 (0 Activities)

Discover Target: P2RX4

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

P2RX7 Tchem P2X purinoceptor 7 (3 Activities)

Discover Target: P2RX7

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

P2RY11 Tchem P2Y purinoceptor 11 (0 Activities)

Discover Target: P2RY11

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

P2RX1 Tchem P2X purinoceptor 1 (0 Activities)

Discover Target: P2RX1

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

P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)

Discover Target: P2RX7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 715.400 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 13
• Exact Mass: 715.048 Da
• Monoisotopic Mass: 715.048 Da
• Topological Polar Surface Area: 302.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1280.000
• 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