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BzATP , CAS No.81790-82-1, Agonist of P2X1;Agonist of P2X3;Agonist of P2X4;Agonist of P2X7;Agonist of P2Y 11 receptor
Basic Description
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
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of P2X1;Agonist of P2X3;Agonist of P2X4;Agonist of P2X7;Agonist of P2Y 11 receptor
Taxonomic Classification
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 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
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
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
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
INCHI
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
InChIKey
AWJJLYZBWRIBCZ-UGTJMOTHSA-N
Smiles
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
Isomeric 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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
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
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