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ADP-β-S (trilithium)

CAT: 0804-HY-134353B-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-134353B-01Size:1 mg
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Description
ADP-β-S trilithium is the trilithium salt form of ADP-β-S. ADP-β-S trilithium is the activator for P2Y12 receptor, which upregulates levels of IL-1βand IL-6 production in microglial cells, promotes the phosphorylation and nuclear translocation of NF-κB, and enhances the activation of the NLRP3 inflammasome[1].
CAS Number
73536-95-5
Product Name Alternative
Adenosine 5'- (β-thiodiphosphate) (trilithium)
UNSPSC
12352005
Hazard Statement
H302, H371
Target
NF-κB; P2Y Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; NF-κB
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/adp-β-s-trilithium.html
Purity
94.9
Solubility
H2O : 20 mg/mL (ultrasonic; warming)
Smiles
O[C@H]1[C@@H](O)[C@H](N2C=NC3=C(N=CN=C32)N)O[C@@H]1COP(OP(O[Li])(S[Li])=O)(O[Li])=O
Molecular Formula
C10H12Li3N5O9P2S
Molecular Weight
461.07
Precautions
H302, H371
References & Citations
[1]Suzuki T, et al., Extracellular ADP augments microglial inflammasome and NF-κB activation via the P2Y12 receptor. Eur J Immunol. 2020 Feb;50 (2) :205-219.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
P2Y12 Receptor

Chemical Information

trilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dioxidophosphinothioyl phosphate
CAS Number73536-95-5
PubChem CID5310995
IUPAC Nametrilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dioxidophosphinothioyl phosphate
Molecular FormulaC10H12Li3N5O9P2S
Molecular Weight461.1
Topological Polar Surface Area256
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity634
SMILES
[Li+].[Li+].[Li+].C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=S)([O-])[O-])O)O)N
InChI
InChI=1S/C10H15N5O9P2S.3Li/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27;;;/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27);;;/q;3*+1/p-3/t4-,6-,7-,10-;;;/m1.../s1
InChIKey
CPKFUAYUUSSFFZ-MSQVLRTGSA-K
Chemical Structure
2D Structure
2D structure of trilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dioxidophosphinothioyl phosphate
CAS: 73536-95-5
CID: 5310995
Formula: C10H12Li3N5O9P2S
MW: 461.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Exact Mass461.0311074
Monoisotopic Mass461.0311074
Topological Polar Surface Area256 Ų
Heavy Atom Count30
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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