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L-βγ-meATP , CAS No.L611466, Agonist of P2X1
Basic Description
Synonyms
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid | UFZTZBNSLXELAL-IOSLPCCCSA-N | 5'-Adenylic acid, monohydride with methylenebis(phosphonic acid) | 5'-Adenylyl (beta,gamm
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of P2X1
Taxonomic Classification
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 Glycosylamines 6-aminopurines Monosaccharide phosphates Bisphosphonates Aminopyrimidines and derivatives Monoalkyl phosphates Imidolactams N-substituted imidazoles Heteroaromatic compounds Tetrahydrofurans Organic phosphonic acids Secondary alcohols 1,2-diols Azacyclic compounds Oxacyclic compounds Organophosphorus compounds Primary amines Hydrocarbon derivatives Organopnictogen compounds Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Purine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Monosaccharide phosphate - Pentose monosaccharide - Bisphosphonate - Imidazopyrimidine - Purine - Aminopyrimidine - Monoalkyl phosphate - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Imidolactam - Phosphoric acid ester - Alkyl phosphate - Pyrimidine - Azole - Tetrahydrofuran - Imidazole - Heteroaromatic compound - Organophosphonic acid - Organophosphonic acid derivative - Secondary alcohol - 1,2-diol - Organoheterocyclic compound - Azacycle - Oxacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Alcohol - Organonitrogen compound - Organooxygen compound - Organophosphorus compound - Primary amine - 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
nucleoside triphosphate analogue
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)
Associated Targets(non-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-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)phosphonic acid
INCHI
InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKey
UFZTZBNSLXELAL-IOSLPCCCSA-N
Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Isomeric SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
PubChem CID
91532
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
505.210 g/mol
XLogP3
-5.900
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
16
Rotatable Bond Count
8
Exact Mass
505.016 Da
Monoisotopic Mass
505.016 Da
Topological Polar Surface Area
270.000 Ų
Heavy Atom Count
31
Formal Charge
0
Complexity
800.000
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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