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Chemical structure of MRS2279 diammonium

GC72809

MRS2279 diammonium

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

MRS2279 diammonium is a selective and high affinity P2Y1 receptor antagonist, with a Ki value of 2·5 nM and an IC50 value of 51·6 nM

ChemicalCAS2387505-47-5MW503.77FormulaC13H24ClN7O8P2
CAS number
2387505-47-5
Molecular weight
503.77
Formula
C13H24ClN7O8P2
InChIKey
MLPKPDFUVMQAOX-KOVKCLEESA-N
Catalogue number
GC72809
Brand
GLPBIO
Computed properties PubChem CID 90488744 · TPSA 191 Ų · H-bond donors 7 · H-bond acceptors 14
TPSA
191 Ų
H-bond donors
7
H-bond acceptors
14
Rotatable bonds
7
Heavy atoms
31

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

Computed descriptors from PubChem (CID 90488744), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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