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2MeSADP , CAS No.34983-48-7, Agonist of P2Y 12 receptor;Agonist of P2Y 13 receptor;Agonist of P2Y 1 receptor
Basic Description
Synonyms
2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate) | 2MeSADP | 2-MeSADP | GTPL1763 | ((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl trihydrogen diphosphate | [({[(2R,3S,4R,5R)-5-[6-amino-2-(methylsul
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of P2Y 12 receptor;Agonist of P2Y 13 receptor;Agonist of P2Y 1 receptor
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 diphosphates
Alternative Parents
Purine ribonucleoside monophosphates Pentose phosphates Glycosylamines 6-aminopurines Monosaccharide phosphates Organic pyrophosphates Alkylarylthioethers Aminopyrimidines and derivatives Monoalkyl phosphates N-substituted imidazoles Imidolactams Heteroaromatic compounds Tetrahydrofurans Secondary alcohols 1,2-diols Azacyclic compounds Sulfenyl compounds Oxacyclic compounds Organic oxides Primary amines Hydrocarbon derivatives Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Purine ribonucleoside diphosphate - Purine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Monosaccharide phosphate - Organic pyrophosphate - Pentose monosaccharide - Imidazopyrimidine - Purine - Aryl thioether - Aminopyrimidine - Alkylarylthioether - Monoalkyl phosphate - Alkyl phosphate - Monosaccharide - Pyrimidine - N-substituted imidazole - Organic phosphoric acid derivative - Imidolactam - Phosphoric acid ester - Tetrahydrofuran - Azole - Imidazole - Heteroaromatic compound - 1,2-diol - Secondary alcohol - Organoheterocyclic compound - Azacycle - Oxacycle - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Alcohol - Organic nitrogen compound - Amine - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides 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)
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-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
INCHI
InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChIKey
WLMZTKAZJUWXCB-KQYNXXCUSA-N
Smiles
CSc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(O)O)O
Isomeric SMILES
CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
PubChem CID
121990
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
473.300 g/mol
XLogP3
-3.800
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
15
Rotatable Bond Count
7
Exact Mass
473.017 Da
Monoisotopic Mass
473.017 Da
Topological Polar Surface Area
258.000 Ų
Heavy Atom Count
29
Formal Charge
0
Complexity
688.000
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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