Tonapofylline
Grundinformationen
- CAS
340021-17-2- Standard-SMILES
CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O- InChIKey
ZWTVVWUOTJRXKM-UHFFFAOYSA-N- Summenformel
- C22H32N4O4
- Durchschnittliche Molmasse
- 416,5 g/mol
- Monoisotopische Masse
- 416,2423555
Überblick
Tonapofylline is an oxopurine.
Namen und Bezeichner
- Bevorzugter Name
- Tonapofylline
- IUPAC
- 3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid
- Englischer Name
- BG 9928
- Summenformel
- C22H32N4O4
- Molmasse
- 416.51
Namen und Synonyme
Tonapofylline340021-17-2Bg 9928BG9928BG-9928Tonapofilina83VNU4U44T3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid3-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]octan-1-yl)propanoic acidDTXSID30187611Bicyclo(2.2.2)octane-1-propanoic acid, 4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)-tonapofyllinum
Weitere Namen anzeigen
ZWTVVWUOTJRXKM-UHFFFAOYSA-NTonapofylline, 10 mM in DMSOBicyclo[2.2.2]octane-1-propanoic acid, 4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)-
3-(4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo(2.2.2)octanyl)propanoic acid3-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo(2.2.2)octan-1-yl)propanoic acid3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]octan-1-yl]propanoic acidRefChem:568026BIO4683BIO5770BIO7505BIO8170
Datenbank-Bezeichner
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,6
- Polarare Oberfläche (TPSA)
- 107 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 30
- Formalladung
- 0
- Komplexität
- 687
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Physikochemische Eigenschaften
- Siedepunkt
- 665.3 · 665.3±51.0 °C(Predicted)
- Dichte
- 1.273 · 1.273±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- Soluble in DMSO
- Aggregatzustand
- Solid
- pka
- 4.81 · 4.81±0.10(Predicted)
- Farbe
- White to off-white
Chemie und Industrie
Pharmakologische Informationen
Mechanism of Action
Stimulation of A1 adenosine receptors in the kidney reduces glomerular filtration rate (GFR) via tubuloglomerular feedback and increases sodium reabsorption. Blocking A1 adenosine receptors would therefore maintain GFR and cause natriuresis. Tonapofylline is a xanthine derivative that binds with high affinity to A1 adenosine receptors from several species including human and acts as a competitive antagonist at these receptors.
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