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479-18-5 分子结构
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7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

ChemBase编号:533
分子式:C10H14N4O4
平均质量:254.24256
单一同位素质量:254.10150495
SMILES和InChIs

SMILES:
OC(Cn1c2c(n(c(=O)n(c2=O)C)C)nc1)CO
Canonical SMILES:
OCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O
InChI:
InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChIKey:
KSCFJBIXMNOVSH-UHFFFAOYSA-N

引用这个纪录

CBID:533 http://www.chembase.cn/molecule-533.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
IUPAC传统名
dyphylline
商标名
Afi-Phyllin
Aristophyllin
Asthmolysin
Astrophyllin
Circain
Cor-Theophylline
Coronal
Coronarin
Corphyllin
Droxine
Dyflex
Glyfyllin
Glyphyllin
Glyphylline
Hidroxiteofillina
Hiphyllin
Hyphylline
Iphyllin
Liactemin
Neo-Vasophylline
Neophyl
Neophyllin
Neophylline
Neostenovasan
Neotilina
Neufil
Neutrafil
Neutrafillina
Neutraphyllin
Neutraphylline
Neutroxantina
Propyphyllin
Protheophylline
Purifilin
Silbephyllin
Silbephylline
Solufilin
Solufyllin
Soluphyllin
Synthophylline
Tefilan
Teofen
Theal
Thefylan
别名
喘定
7-(2,3-二羟丙基)茶碱
Diprophylline
Dipropylline
Diprophyllin
Diprofilline
Diprofillin
Dihydroxypropyl Theopylin
Dihydroxypropyl Theophylline
DT
Dyphylline
Dyphylline
7-(2,3-dihydroxypropyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
7-(2,3-Dihydroxypropyl)theophylline
7-DIHYDROXYPROPYLTHEOPHYLLINE
7-[2,3-Dihydroxypropyl]-theophylline
Neothylline
Lufyllin
Dyphylline(Dilor)
CAS号
479-18-5
EC号
207-526-1
MDL号
MFCD00005759
Beilstein号
284563
PubChem SID
24893280
160963996
46504443
24863612
PubChem CID
3182

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 13.90913  质子受体
质子供体 LogD (pH = 5.5) -1.8660827 
LogD (pH = 7.4) -1.8660827  Log P -1.8660825 
摩尔折射率 62.086 cm3 极化性 22.887098 Å3
极化表面积 98.9 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P -0.98  LOG S -1.25 
溶解度 1.43e+01 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
0.33 g/ml expand 查看数据来源
熔点
161-162 °C(lit.) expand 查看数据来源
161-164 °C expand 查看数据来源
疏水性(logP)
-1.9 expand 查看数据来源
保存条件
-20°C expand 查看数据来源
Room Temperature (15-30°C) expand 查看数据来源
RTECS编号
XH5100000 expand 查看数据来源
欧盟危险性物质标志
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
危险公开号
22 expand 查看数据来源
安全公开号
36 expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H302 expand 查看数据来源
个人保护装置
dust mask type N95 (US), Eyeshields, Gloves expand 查看数据来源
作用靶点
PDE expand 查看数据来源
纯度
≥97.0% (HPLC) expand 查看数据来源
99% expand 查看数据来源
成盐信息
Free Base expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
燃烧残渣
≤0.1% expand 查看数据来源
Empirical Formula (Hill Notation)
C10H14N4O4 expand 查看数据来源
分类
Derivatives & analogs of Natural Compounds expand 查看数据来源

详细说明

详细说明

MP Biomedicals MP Biomedicals DrugBank DrugBank Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich
MP Biomedicals -  02190188 external link
Crystalline
DrugBank -  DB00651 external link
Item Information
Drug Groups approved
Description A theophylline derivative with broncho- and vasodilator properties. It is used in the treatment of asthma, cardiac dyspnea, and bronchitis. [PubChem]
Indication For relief of acute bronchial asthma and for reversible bronchospasm associated with chronic bronchitis and emphysema.
Pharmacology Dyphylline, a xanthine derivative, is a bronchodilator used for relief of acute bronchial asthma and for reversible bronchospasm associated with chronic bronchitis and emphysema. Dyphylline is a xanthine derivative with pharmacologic actions similar to theophylline and other members of this class of drugs. Its primary action is that of bronchodilation, but it also exhibits peripheral vasodilatory and other smooth muscle relaxant activity to a lesser degree.
Toxicity LD50=1954 mg/kg (orally in mice)
Affected Organisms
Humans and other mammals
Biotransformation Hepatic
Half Life 2 hours (range 1.8 - 2.1 hours)
Protein Binding 84%
Elimination Dyphylline exerts its bronchodilatory effects directly and, unlike the-ophylline, is excreted unchanged by the kidneys without being metabolized by the liver. Approximately 88% of a single oral dose can be recovered from the urine unchanged.
External Links
RxList
Drugs.com
Selleck Chemicals -  S1504 external link
Research Area: Respiratory Diseases
Biological Activity:
Dyphylline(Dilor, Lufyllin, diprophylline) is a xanthine derivative with bronchodilator and vasodilator effects. It is used in the treatment of respiratory disorders like asthma, cardiac dyspnea, and bronchitis. It acts as an adenosine receptor antagonist and phosphodiesterase inhibitor. [1]
Sigma Aldrich -  D0633 external link
包装
1 kg in poly bottle
500 g in poly bottle
Sigma Aldrich -  D119407 external link
包装
500 g in poly bottle

参考文献

参考文献

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专利

专利

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