regrelor - Moligand™ , Antagonist of P2Y 12 receptor, CAS No.787548-03-2, Antagonist of P2Y 12 receptor

CAS: 787548-03-2 Cat. No.: R613121 PubChem CID: 11273179

GRADE & PURITY Moligand™

Synonyms

INS 50589 | ADENOSINE, N-((ETHYLAMINO)CARBONYL)-2',3'-O-((1S,2E)-3-PHENYL-2-PROPENYLIDENE)-, 5'-(DIHYDROGEN PHOSPHATE) | UNII-Q6C8TY6SW1 | [(2S,3aR,4R,6R,6aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[4,3-d][1,

Storage

Room temperature

Specifications

Synonyms

INS 50589 | ADENOSINE, N-((ETHYLAMINO)CARBONYL)-2',3'-O-((1S,2E)-3-PHENYL-2-PROPENYLIDENE)-, 5'-(DIHYDROGEN PHOSPHATE) | UNII-Q6C8TY6SW1 | [(2S,3aR,4R,6R,6aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[4,3-d][1,

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of P2Y 12 receptor

Names and Identifiers

• Canonical Smiles: CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H]2[C@H]1O[C@H](O2)/C=C/c1ccccc1)COP(=O)(O)O
• IUPAC Name: [(2S,3aR,4R,6R,6aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-4-yl]methyl dihydrogen phosphate
• InChIKey: NXHAXEBZOXCDKD-XIXRRVGJSA-N
• INCHI: 1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1
• Isomeric SMILES: CCNC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)O[C@@H](O4)/C=C/C5=CC=CC=C5
• PubChem CID: 11273179

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 Monosaccharide phosphates Purines and purine derivatives Styrenes Monoalkyl phosphates Pyrimidines and pyrimidine derivatives N-substituted imidazoles Imidolactams Oxolanes 1,3-dioxolanes Heteroaromatic compounds Ureas Oxacyclic compounds Acetals Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Monosaccharide phosphate - Imidazopyrimidine - Purine - Styrene - Monoalkyl phosphate - Monocyclic benzene moiety - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Phosphoric acid ester - Pyrimidine - Alkyl phosphate - Benzenoid - Imidolactam - Imidazole - Meta-dioxolane - Heteroaromatic compound - Oxolane - Azole - Urea - Organoheterocyclic compound - Azacycle - Oxacycle - Acetal - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen 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 P2Y purinoceptor 12 (2 Activities)

Discover Target: P2RY12

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

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

P2RY6 Tchem Pyrimidinergic receptor P2Y6 (717 Activities)

Discover Target: P2RY6

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

P2RY4 Tchem Pyrimidinergic receptor P2Y4 (598 Activities)

Discover Target: P2RY4

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

P2RY1 Tchem Purinergic receptor P2Y1 (1327 Activities)

Discover Target: P2RY1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 532.400 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 532.147 Da
• Monoisotopic Mass: 532.147 Da
• Topological Polar Surface Area: 179.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 872.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 787548-03-2. InChIKey NXHAXEBZOXCDKD-XIXRRVGJSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.