MRS2500 - Moligand™ , Antagonist of P2Y 1 receptor, CAS No.779323-43-2, Antagonist of P2Y 1 receptor

CAS: 779323-43-2 Cat. No.: M612049 PubChem CID: 44448831

GRADE & PURITY Moligand™

Synonyms

Bicyclo(3.1.0)hexane-1-methanol, 4-(2-iodo-6-(methylamino)-9H-purin-9-yl)-2-(phosphonooxy)-, dihydrogen phosphate (ester), (1R,2S,4S,5S)- | [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosph

Storage

Room temperature

Specifications

Synonyms

Bicyclo(3.1.0)hexane-1-methanol, 4-(2-iodo-6-(methylamino)-9H-purin-9-yl)-2-(phosphonooxy)-, dihydrogen phosphate (ester), (1R, 2S, 4S, 5S)- | [(1R, 2S, 4S, 5S)-4-[2-iodo-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosph

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of P2Y 1 receptor

Names and Identifiers

• Canonical Smiles: CNc1nc(I)nc2c1ncn2[C@H]1C[C@@H]([C@]2([C@@H]1C2)COP(=O)(O)O)OP(=O)(O)O
• IUPAC Name: [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
• InChIKey: NMVWLEUONAKGCD-SMWKGLLFSA-N
• INCHI: 1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1
• Isomeric SMILES: CNC1=C2C(=NC(=N1)I)N(C=N2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)O)OP(=O)(O)O
• PubChem CID: 44448831

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: 6-aminopurines
• Direct Parent: 6-alkylaminopurines
• Alternative Parents: Secondary alkylarylamines Monoalkyl phosphates Aminopyrimidines and derivatives 2-halopyrimidines N-substituted imidazoles Imidolactams Aryl iodides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Monoalkyl phosphate - Secondary aliphatic/aromatic amine - Aryl halide - Aryl iodide - N-substituted imidazole - Organic phosphoric acid derivative - Phosphoric acid ester - Imidolactam - Alkyl phosphate - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Azacycle - Secondary amine - Organonitrogen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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)

P2RY1 Tchem P2Y purinoceptor 1 (4 Activities)

Discover Target: P2RY1

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

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: 561.160 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 560.968 Da
• Monoisotopic Mass: 560.968 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 740.000
• 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