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Chemical structure of Tonapofylline

GC37815

Tonapofylline

Also known as 3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid

Tonapofylline (BG 9928) is an orally active and selective adenosine A1 receptor antagonist with a Ki of 7·4 nM for human adenosine A1 receptor (hA1), which displays 915-fold selectivity versus human adenosine A2A receptor and 12-fold selectivity versus human adenosine A2B receptor and is used in development for the treatment of heart failure

ChemicalCAS340021-17-2MW416.51FormulaC22H32N4O4
CAS number
340021-17-2
Molecular weight
416.51
Formula
C22H32N4O4
Solubility
DMSO ： 100 mg/mL (240·09 mM; Need ultrasonic)
InChIKey
ZWTVVWUOTJRXKM-UHFFFAOYSA-N
Catalogue number
GC37815
Brand
GLPBIO
Computed properties PubChem CID 216466 · XLogP 4.6 · TPSA 107 Ų · H-bond donors 2
XLogP
4.6
TPSA
107 Ų
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
8
Heavy atoms
30

SMILES CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CCC(CC3)(CC4)CCC(=O)O

Computed descriptors from PubChem (CID 216466), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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