(2-hydroxyethyl)trimethylazanium; 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-ide

• ChemBase编号: 1153
• 分子式: C12H21N5O3
• 平均质量: 283.32684
• 单一同位素质量: 283.16443956
• SMILES: c12c(n(c(=O)n(c1=O)C)C)nc[n-]2.C[N+](CCO)(C)C
• Canonical SMILES: Cn1c(=O)c2[n-]cnc2n(c1=O)C.OCC[N+](C)(C)C
• InChI: InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9,12);7H,4-5H2,1-3H3/q;+1/p-1
• InChIKey: RLANKEDHRWMNRO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (2-hydroxyethyl)trimethylazanium; 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-ide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-7H-purin-7-ide; choline
• 商标名: Choledyl; Theocolin
• 别名: Choline theophylline; Oxtriphylline

登记号

• CAS号: 4499-40-5
• PubChem SID: 160964616; 46507376
• PubChem CID: 656652

理论计算性质

JChem

• Acid pKa: 7.8151274
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7712048
• LogD (pH = 7.4): -0.89392424
• Log P: -0.7693217
• 摩尔折射率: 45.5132 cm^3
• 极化性: 15.897876 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.99
• LOG S: -1.87
• 溶解度: 3.84e+00 g/l

详细说明

DrugBank - DB01303

• Drug Groups: approved
• Description: Oxtriphylline is a cough medicine derived from xanthine and similar to theophylline, that acts as a bronchodilator to open up airways in the lung. It antagonizes adenosine receptors and promotes relaxation of airway smooth muscles. It is also thought to inhibit phosphodiesterases leading to higher levels of cAMP and increased bronchodilation.
• Indication: Used to treat the symptoms of asthma, bronchitis, and emphysema.
• Pharmacology: Oxtriphylline is a bronchodilator. Oxtriphylline works in several ways: it relaxes muscles in your lungs and chest to allow more air in, decreases the sensitivity of your lungs to allergens and other substances that cause inflammation, and increases the contractions of your diaphragm to draw more air into the lungs.
• Toxicity: Symptoms of toxicity include abdominal pain (continuing or severe), confusion or change in behavior, convulsions (seizures), dark or bloody vomit, diarrhea, dizziness or lightheadedness, fast and/or irregular heartbeat, nervousness or restlessness (continuing), and trembling (continuing).
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia; Drugs.com