Cangrelor Tetrasodium - ≥98% , Purinergic receptor P2Y12 antagonist, CAS No.163706-36-3, Purinergic receptor P2Y12 antagonist

CAS: 163706-36-3 Cat. No.: A305097 Molecular Weight: 864.29 EC Number: 813-784-1

GRADE & PURITY ≥98%

Synonyms

D03361 | DTXSID50167652 | EX-A2384 | tetrasodium;[dichloro(phosphonato)methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate | AC-33138 | AS-5

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product Application：

Cangrelor has been used as a purinergic receptor P2Y12 antagonist to study its effects on neuromedin U receptor 2 (NMUR2)-coupled Gαi pathway during platelet aggregation.

Specifications

Synonyms

D03361 | DTXSID50167652 | EX-A2384 | tetrasodium;[dichloro(phosphonato)methyl]-[[(2R, 3S, 4R, 5R)-3, 4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3, 3, 3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate | AC-33138 | AS-5

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Cangrelor is a potent and selective platelet P2Y12 antagonist. It is used as an intravenous antiplatelet drug to prevent formation of harmful blood clots in the coronary arteries. Cangrelor is an analog of nonthienopyridine adenosine triphosphate. It has

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Mechanism of action

Purinergic receptor P2Y12 antagonist

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)(C(P(=O)([O-])[O-])(Cl)Cl)[O-])O)O.[Na+].[Na+].[Na+].[Na+]
• IUPAC Name: tetrasodium;[dichloro(phosphonato)methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate
• InChIKey: COWWROCHWNGJHQ-OPKBHZIBSA-J
• INCHI: 1S/C17H25Cl2F3N5O12P3S2.4Na/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32;;;;/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32);;;;/q;4*+1/p-4/t8-,10-,11-,14-;;;;/m1..../s1
• Isomeric SMILES: CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(C(P(=O)([O-])[O-])(Cl)Cl)[O-])O)O.[Na+].[Na+].[Na+].[Na+]
• Alternate CAS: 163706-06-7
• Molecular Weight: 864.29
• Reaxy-Rn: 38181652
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38181652&ln=

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 monophosphates
• Alternative Parents: Pentose phosphates 6-alkylaminopurines Glycosylamines Monosaccharide phosphates Bisphosphonates Secondary alkylarylamines Alkylarylthioethers Aminopyrimidines and derivatives Alkyl phosphates Imidolactams N-substituted imidazoles Tetrahydrofurans Heteroaromatic compounds Organic phosphonic acids 1,2-diols Secondary alcohols Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Dialkylthioethers Organic metal halides Alkyl fluorides Organochlorides Alkyl chlorides Organofluorides Organophosphorus compounds Organic zwitterions Organic sodium salts Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - 6-alkylaminopurine - 6-aminopurine - Monosaccharide phosphate - Bisphosphonate - Imidazopyrimidine - Purine - Aryl thioether - Aminopyrimidine - Secondary aliphatic/aromatic amine - Alkylarylthioether - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Phosphoric acid ester - Pyrimidine - Imidolactam - Alkyl phosphate - Azole - Imidazole - Heteroaromatic compound - Organophosphonic acid - Organophosphonic acid derivative - Tetrahydrofuran - Secondary alcohol - 1,2-diol - Organic alkali metal salt - Sulfenyl compound - Azacycle - Oxacycle - Secondary amine - Organoheterocyclic compound - Thioether - Organic metal halide - Dialkylthioether - Alkyl chloride - Alkyl halide - Amine - Organohalogen compound - Organic nitrogen compound - Alcohol - Organic zwitterion - Hydrocarbon derivative - Organochloride - Organic oxide - Organofluoride - Organopnictogen compound - Organic salt - Organic oxygen compound - Organonitrogen compound - Organic sodium salt - Alkyl fluoride - Organooxygen compound - Organophosphorus compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
• 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

Associated Targets(Human)

P2RY12 Tclin Purinergic receptor P2Y12 (2369 Activities)

Discover Target: P2RY12

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

GPR17 Tchem Uracil nucleotide/cysteinyl leukotriene receptor (291 Activities)

Discover Target: GPR17

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: soluble in H2O: 2 mg/mL；soluble in DMSO:10mM
• Sensitivity: light & Moisture sensitive
• Molecular Weight: 864.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 14
• Exact Mass: 862.876 Da
• Monoisotopic Mass: 862.876 Da
• Topological Polar Surface Area: 318.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1110.000
• 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: 5

XLogP3

References

1. Ruizhe Nie, Xinting Zhou, Jiaru Fu, Shanshan Hu, Qilu Zhang, Weikai Jiang, Yizi Yan, Xian Cao, Danhua Yuan, Yan Long, Hao Hong, Susu Tang.  (2024)  GPR17 modulates anxiety-like behaviors via basolateral amygdala to ventral hippocampal CA1 glutamatergic projection.  Acta Pharmaceutica Sinica B,      [PMID:39664418] [10.1016/j.apsb.2024.08.005]