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Chemical structure of MRS 2211 sodium hydrate

GC73065

MRS 2211 sodium hydrate

Also known as sodium;[2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate;hydrate

MRS 2211 sodium drate is a competitive P2Y13 receptor antagonist (pIC50= 5·97)

ChemicalCAS1197030-56-0MW470.69FormulaC14H13ClN4NaO9P
CAS number
1197030-56-0
Molecular weight
470.69
Formula
C14H13ClN4NaO9P
Solubility
H2O : 32·95 mg/mL (70·00 mM; Need ultrasonic and warming)
InChIKey
WUUBESYJLLSKHK-UHFFFAOYSA-M
Catalogue number
GC73065
Brand
GLPBIO
Computed properties PubChem CID 176418987 · TPSA 191 Ų · H-bond donors 3 · H-bond acceptors 12
TPSA
191 Ų
H-bond donors
3
H-bond acceptors
12
Rotatable bonds
6
Heavy atoms
30

SMILES CC1=C(C(=C(C(=N1)N=NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)COP(=O)(O)[O-])C=O)O.O.[Na+]

Computed descriptors from PubChem (CID 176418987), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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