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Chemical structure of MRS 2279

GC12723

MRS 2279

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

Selective, high affinity competitive antagonist of the P2Y1 receptor

ChemicalCAS367909-40-8MW503.78FormulaC13H18ClN5O8P2·2NH3
CAS number
367909-40-8
Molecular weight
503.78
Formula
C13H18ClN5O8P2·2NH3
Solubility
＜50·38mg/ml in Water
InChIKey
MLPKPDFUVMQAOX-KOVKCLEESA-N
Catalogue number
GC12723
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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