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MRS2179 (tetrasodium)

CAT: 0804-HY-101308Size: 1 EachDry Ice: NoHazardous: No
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Description
MRS2179 tetrasodium is a competitive P2Y1 receptor antagonist, with a Kb of 102 nM and a pA2 of 6.99 for turkey P2Y1 receptor. MRS2179 tetrasodium is selective for P2Y1 over P2X1 (IC50=1.15 µM), P2X3 (12.9 µM), P2X2, P2X4, P2Y2, P2Y4, and P2Y6 receptors[1][2]. MRS2179 tetrasodium inhibits platelet aggregation[3].
CAS Number
1454889-37-2
UNSPSC
12352005
Target
P2Y Receptor
Related Pathways
GPCR/G Protein
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Solubility
10 mM in DMSO
Smiles
CNC1=C2C(N([C@](C[C@@H]3O[P](O[Na])(O[Na])=O)([H])O[C@@H]3CO[P](O[Na])(O[Na])=O)C=N2)=NC=N1
Molecular Formula
C11H13N5Na4O9P2
Molecular Weight
513.16
References & Citations
[1]Nandanan E, et al. Synthesis, biological activity, and molecular modeling of ribose-modified deoxyadenosine bisphosphate analogues as P2Y (1) receptor ligands. J Med Chem. 2000;43 (5) :829-842.|[2]von Kügelgen I. Pharmacological profiles of cloned mammalian P2Y-receptor subtypes. Pharmacol Ther. 2006;110 (3) :415-432.|[3]Baurand A, Raboisson P, Freund M, et al. Inhibition of platelet function by administration of MRS2179, a P2Y1 receptor antagonist. Eur J Pharmacol. 2001;412 (3) :213-221.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
P2Y1 Receptor

Chemical Information

MRS 2179 tetrasodium salt
CAS Number1454889-37-2
PubChem CID90479745
IUPAC Nametetrasodium;[(2R,3S,5S)-5-[6-(methylamino)purin-9-yl]-2-(phosphonatooxymethyl)oxolan-3-yl] phosphate
Molecular FormulaC11H13N5Na4O9P2
Molecular Weight513.16
Topological Polar Surface Area210
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity594
SMILES
CNC1=C2C(=NC=N1)N(C=N2)[C@@H]3C[C@@H]([C@H](O3)COP(=O)([O-])[O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C11H17N5O9P2.4Na/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19;;;;/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22);;;;/q;4*+1/p-4/t6-,7+,8-;;;;/m0..../s1
InChIKey
XLPQPYQWGFCKEY-IDAKGYGSSA-J
Chemical Structure
2D Structure
2D structure of MRS 2179 tetrasodium salt
CAS: 1454889-37-2
CID: 90479745
Formula: C11H13N5Na4O9P2
MW: 513.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.16
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass512.97792813
Monoisotopic Mass512.97792813
Topological Polar Surface Area210 Ų
Heavy Atom Count31
Formal Charge0
Complexity594
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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