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Chemical structure of MRS2500 tetraammonium

GC39759

MRS2500 tetraammonium

Also known as azane;[(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

MRS2500 tetraammonium is a potent, selective and stable antagonist of the P2Y1 receptor (Ki=0·78 nM for recombinant human P2Y1 receptor)

ChemicalCAS630103-23-0MW629.28FormulaC13H30IN9O8P2
CAS number
630103-23-0
Molecular weight
629.28
Formula
C13H30IN9O8P2
Solubility
H2O ： 50 mg/mL (79·46 mM; Need ultrasonic)
InChIKey
FVTFHHDVLNQSME-AVAGOIHISA-N
Catalogue number
GC39759
Brand
GLPBIO
Computed properties PubChem CID 90488745 · TPSA 193 Ų · H-bond donors 9 · H-bond acceptors 16
TPSA
193 Ų
H-bond donors
9
H-bond acceptors
16
Rotatable bonds
7
Heavy atoms
33

SMILES CNC1=C2C(=NC(=N1)I)N(C=N2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)O)OP(=O)(O)O.N.N.N.N

Computed descriptors from PubChem (CID 90488745), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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