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Chemical structure of MRS 2179 tetrasodium salt

GC11311

MRS 2179 tetrasodium salt

Also known as tetrasodium;[(2R,3S,5S)-5-[6-(methylamino)purin-9-yl]-2-(phosphonatooxymethyl)oxolan-3-yl] phosphate

MRS 2179 tetrasodium salt is a competitive P2Y1 receptor antagonist, with a Kb of 102 nM and a pA2 of 6·99 for turkey P2Y1 receptor

ChemicalCAS1454889-37-2MW513.16FormulaC11H13N5O9P2Na4
CAS number
1454889-37-2
Molecular weight
513.16
Formula
C11H13N5O9P2Na4
Solubility
<49·34mg/ml in Water
InChIKey
XLPQPYQWGFCKEY-IDAKGYGSSA-J
Catalogue number
GC11311
Brand
GLPBIO
Computed properties PubChem CID 90479745 · TPSA 210 Ų · H-bond donors 1 · H-bond acceptors 13
TPSA
210 Ų
H-bond donors
1
H-bond acceptors
13
Rotatable bonds
5
Heavy atoms
31

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+]

Computed descriptors from PubChem (CID 90479745), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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