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Ligand-gated ion channels
P2X receptors
oxidised ATP , CAS No.54970-91-1, Antagonist of P2X7

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oxidised ATP , CAS No.54970-91-1, Antagonist of P2X7

COA

Grade & Purity:

Moligand™

Cas Number: 54970-91-1
PubChem CID: 5486828

In stock

Item Number

O612578

Grouped product items
SKU	Size	Availability	Price	Qty
O612578-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$315.90
O612578-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,101.90

View related series

P2X7 Antagonist (13)

Basic Description

Synonyms	oATP \| Oxo-ATP \| Oxidised ATP \| Dial-ATP \| Triphosphoric acid, P-(2-(1-(6-amino-9H-purin-9-yl)-2-oxoethoxy-3-oxopropyl)) ester \| Adenosine 5'-triphosphate 2',3',-dialdehyde \| [[(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-oxo-ethoxy]-3-oxo-propoxy]-hydroxy-phosph
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	ANTAGONIST
Mechanism of action	Antagonist of P2X7

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Imidazopyrimidines
    - Subclass Purines and purine derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines
Subclass	Purines and purine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	6-aminopurines
Alternative Parents	Glyceraldehyde-3-phosphates Monoalkyl phosphates Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Aldehydes
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	6-aminopurine - Glyceraldehyde-3-phosphate - Aminopyrimidine - Monoalkyl phosphate - Imidolactam - Alkyl phosphate - Pyrimidine - Phosphoric acid ester - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Azole - Heteroaromatic compound - Imidazole - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Aldehyde - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
External Descriptors	Not available
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)

P2RX7 Tchem P2X purinoceptor 7 (0 Activities)

Discover Target: P2RX7

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

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)-2-[(1R)-1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
INCHI	InChI=1S/C10H14N5O13P3/c11-9-8-10(13-4-12-9)15(5-14-8)7(2-17)26-6(1-16)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4-7H,3H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t6-,7+/m0/s1
InChIKey	ZOSTZYMLOPBGQI-NKWVEPMBSA-N
Smiles	O=C[C@H](O[C@@H](n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
Isomeric SMILES	C1=NC(=C2C(=N1)N(C=N2)[C@@H](C=O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=O)N
PubChem CID	5486828

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	505.170 g/mol
XLogP3	-5.100
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	12
Exact Mass	504.98 Da
Monoisotopic Mass	504.98 Da
Topological Polar Surface Area	273.000 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	796.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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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