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5BrUTP , CAS No.3398-50-3, Agonist of P2Y 2 receptor;Agonist of P2Y 6 receptor
Basic Description
Synonyms
((2R,3S,4R,5R)-5-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate | 5BrUTP | bromouridine 5'-triphosphate | PD051420 | 5-bromouridine 5'-(tetrahydrogen triphosphate) | 5-Bromo- 2', 3'- d
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of P2Y 2 receptor;Agonist of P2Y 6 receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Nucleosides, nucleotides, and analogues
Class
Pyrimidine nucleotides
Subclass
Pyrimidine ribonucleotides
Intermediate Tree Nodes
Not available
Direct Parent
Pyrimidine ribonucleoside triphosphates
Alternative Parents
Pentose phosphates Glycosylamines Monosaccharide phosphates Halopyrimidines Pyrimidones Monoalkyl phosphates Aryl bromides Hydropyrimidines Vinylogous amides Heteroaromatic compounds Oxolanes Lactams 1,2-diols Secondary alcohols Ureas Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides Organobromides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyrimidine ribonucleoside triphosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - Monosaccharide phosphate - Pentose monosaccharide - Halopyrimidine - Pyrimidone - Monoalkyl phosphate - Alkyl phosphate - Aryl bromide - Aryl halide - Pyrimidine - Hydropyrimidine - Phosphoric acid ester - Monosaccharide - Organic phosphoric acid derivative - Vinylogous amide - Heteroaromatic compound - Oxolane - Urea - Secondary alcohol - 1,2-diol - Lactam - Oxacycle - Organoheterocyclic compound - Azacycle - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrimidine ribonucleoside triphosphates. These are pyrimidine ribobucleotides with triphosphate group linked to the ribose moiety.
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.
Associated Targets(Human)
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,3S,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
INCHI
InChI=1S/C9H14BrN2O15P3/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
InChIKey
IWFHOSULCAJGRM-UAKXSSHOSA-N
Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cc(Br)c(=O)[nH]c1=O
Isomeric SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)Br
PubChem CID
9872620
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
563.040 g/mol
XLogP3
-5.200
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
15
Rotatable Bond Count
8
Exact Mass
561.879 Da
Monoisotopic Mass
561.879 Da
Topological Polar Surface Area
259.000 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
889.000
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
Citations of This Product
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3 Citations