CAS 69975-86-6|doxofylline|7-((1,3-dioxolan-2-yl)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione|7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione|Doxofylline|Doxofylli...

基本信息

化学结构

分子式

C₁₁H₁₄N₄O₄

分子量

266.25326

精确质量

266.10150495

电荷

InChI

InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

InChIKey

HWXIGFIVGWUZAO-UHFFFAOYSA-N

Canonic Smiles

Cn1c(=O)n(C)c2c(c1=O)n(cn2)CC1OCCO1

Isomeric Smiles

c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC1OCCO1

计算属性

JChem

LogD (pH = 7.4)

-0.49

LogD (pH = 5.5)

-0.49

Log P

-0.49

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

-1.30

极化表面积

76.90

极化性

25.93

摩尔折射率

64.69

LOG S

-0.79

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC传统名

doxofylline 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

别名

7-((1,3-dioxolan-2-yl)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dioneDoxofyllineDoxofyllineAnsimarMaxiventdioxyfillineansimardoxofylline

IUPAC标准名

7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 7-[(1,3-dioxolan-2-yl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

国际非专利药品(INN)

doxofilinadoxofyllinumdoxofylline

名称和标识

数据登录号

CAS号

PubChem SID

PubChem CID

DrugBank ID

ACToR数据库

PubMed文献链接

2717363919678793203808862445664111268710281662173245738

CompTox数据库

CHEBI ID

维基百科标题

MetaboLights数据库

LINCS数据库

CHEMBL

SureChEMBL数据库

Drug Central Database

959

KEGG DRUG Database

D03898

数据登录号

化合物性质

产品相关信息

应用领域

Antitussive agent used for treatment of bronchospasm

成盐信息

Free Base

药理学性质

生物活性机理

Increase in cyclic AMP inhibits activation of inflammatory cells in addition to bronchodilation

The bronchodilatory effect is due to their ability to inhibit phosphodiesterase (PDE) and thus inhibit breakdown of cAMP (cyclic adenosine monophosphate)

Others

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

ChEBI

CHEBI:94714

An oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma.

描述信息

参考文献

PubChem文献

数据源提供

• Badini, C. et al., Farmaco, Ed. Sci., 1982, 37, 320, (hplc)

• Bologna, E. et al., J. Int. Med. Res., 1990, 18, 282, (pharmacokinet)

• U.K. Pat., 1978, Instituto Biologico Chemioterapico ABC, 1 582 510; CA, 90, 197858y, (pharmacol)

• Franzone, J.S. et al., Farmaco, Ed. Sci., 1981, 36, 220, (metab)

• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, TEQ175

• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 1317

参考文献

生物活性