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3-phenacyl-UDP , CAS No.P607171, Agonist of P2Y 6 receptor
Basic Description
Synonyms
phenacyl-UDP
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
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 diphosphates
Alternative Parents
Pentose phosphates Alkyl-phenylketones Glycosylamines Monosaccharide phosphates Organic pyrophosphates Aryl alkyl ketones Benzoyl derivatives Pyrimidones Monoalkyl phosphates Hydropyrimidines Vinylogous amides Oxolanes Heteroaromatic compounds 1,2-diols Lactams Ureas Secondary alcohols Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyrimidine ribonucleoside diphosphate - Pentose phosphate - Pentose-5-phosphate - Alkyl-phenylketone - Glycosyl compound - N-glycosyl compound - Monosaccharide phosphate - Organic pyrophosphate - Pentose monosaccharide - Phenylketone - Aryl alkyl ketone - Aryl ketone - Benzoyl - Pyrimidone - Monoalkyl phosphate - Organic phosphoric acid derivative - Monosaccharide - Phosphoric acid ester - Alkyl phosphate - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Hydropyrimidine - Oxolane - Heteroaromatic compound - Vinylogous amide - Urea - Secondary alcohol - Ketone - Lactam - 1,2-diol - Oxacycle - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Alcohol - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate 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-[2,4-dioxo-3-(2-oxo-2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
INCHI
InChI=1S/C17H20N2O13P2/c20-11(10-4-2-1-3-5-10)8-19-13(21)6-7-18(17(19)24)16-15(23)14(22)12(31-16)9-30-34(28,29)32-33(25,26)27/h1-7,12,14-16,22-23H,8-9H2,(H,28,29)(H2,25,26,27)/t12-,14-,15-,16-/m1/s1
InChIKey
SEUHNFHNNANEAJ-DTZQCDIJSA-N
Smiles
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)n(c1=O)CC(=O)c1ccccc1)COP(=O)(OP(=O)(O)O)O
Isomeric SMILES
C1=CC=C(C=C1)C(=O)CN2C(=O)C=CN(C2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O
PubChem CID
11994011
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
522.299 g/mol
XLogP3
-3.500
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
13
Rotatable Bond Count
9
Exact Mass
522.044 Da
Monoisotopic Mass
522.044 Da
Topological Polar Surface Area
221.000 Ų
Heavy Atom Count
34
Formal Charge
0
Complexity
930.000
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
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