基本情報
- CAS
340021-17-2- 標準SMILES
CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O- InChIKey
ZWTVVWUOTJRXKM-UHFFFAOYSA-N- 分子式
- C22H32N4O4
- 平均分子量
- 416.5 g/mol
- 単同位体質量
- 416.2423555
概要
Tonapofylline is an oxopurine.
名称と識別子
- 優先名称
- Tonapofylline
- IUPAC
- 3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid
- 現地名
- トナポフィリン
- 英語名
- BG 9928
- 分子式
- C22H32N4O4
- 分子量
- 416.51
名称と別名
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
名称をさらに表示
トナポフィリン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
データベース識別子
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 107 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 8
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 687
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
物理化学的性質
- 沸点
- 665.3 · 665.3±51.0 °C(Predicted)
- 比重(密度)
- 1.273 · 1.273±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- Soluble in DMSO
- 外見
- Solid
- 酸解離定数(Pka)
- 4.81 · 4.81±0.10(Predicted)
- 色
- White to off-white
化学と産業
薬理情報
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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関連反応
12 件
化合物ノート
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