ITP - Moligand™ , Agonist of P2Y 4 receptor, CAS No.132-06-9, Agonist of P2Y 4 receptor

CAS: 132-06-9 Cat. No.: I611203

GRADE & PURITY Moligand™

Synonyms

C00081 | SCHEMBL163281 | SR-01000076048-2 | [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate | [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl (hydroxy-phosphon

Storage

Room temperature

Specifications

Synonyms

C00081 | SCHEMBL163281 | SR-01000076048-2 | [[(2R, 3S, 4R, 5R)-3, 4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate | [(2R, 3S, 4R, 5R)-3, 4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl (hydroxy-phosphon

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of P2Y 4 receptor

Names and Identifiers

• Canonical Smiles: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]cnc2=O
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
• InChIKey: HAEJPQIATWHALX-KQYNXXCUSA-N
• INCHI: 1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• Isomeric SMILES: C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
• Reaxy-Rn: 600524
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=600524&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 triphosphates
• Alternative Parents: Purine ribonucleoside monophosphates Pentose phosphates Glycosylamines 6-oxopurines Monosaccharide phosphates Hypoxanthines Pyrimidones Monoalkyl phosphates N-substituted imidazoles Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine ribonucleoside triphosphate - Purine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - 6-oxopurine - Hypoxanthine - Monosaccharide phosphate - Imidazopyrimidine - Purine - Pyrimidone - Monoalkyl phosphate - Alkyl phosphate - Pyrimidine - Phosphoric acid ester - Monosaccharide - Organic phosphoric acid derivative - N-substituted imidazole - Tetrahydrofuran - Vinylogous amide - Azole - Imidazole - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Organoheterocyclic compound - Azacycle - Oxacycle - Alcohol - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organonitrogen 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: inosine phosphate - purine ribonucleoside 5'-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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

P2RY4 Tchem P2Y purinoceptor 4 (1 Activities)

Discover Target: P2RY4

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 508.170 g/mol
• XLogP3: -5.100
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 8
• Exact Mass: 507.98 Da
• Monoisotopic Mass: 507.98 Da
• Topological Polar Surface Area: 269.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 880.000
• 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