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39809-25-1 分子结构
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2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6,9-dihydro-3H-purin-6-one

ChemBase编号:184
分子式:C10H15N5O3
平均质量:253.2578
单一同位素质量:253.11748937
SMILES和InChIs

SMILES:
OCC(CCn1c2[nH]c(nc(=O)c2nc1)N)CO
Canonical SMILES:
OCC(CCn1cnc2c1[nH]c(N)nc2=O)CO
InChI:
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
InChIKey:
JNTOCHDNEULJHD-UHFFFAOYSA-N

引用这个纪录

CBID:184 http://www.chembase.cn/molecule-184.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
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6,9-dihydro-3H-purin-6-one
IUPAC传统名
denavir
penciclovir
商标名
Denavir
别名
PE2
Penciclovirum [INN-Latin]
Penciclovir
CAS号
39809-25-1
PubChem SID
160963647
46506498
PubChem CID
4725

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Selleck Chemicals
S4184 external link 加入购物车 请登录

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 8.010395  质子受体
质子供体 LogD (pH = 5.5) -1.5503044 
LogD (pH = 7.4) -1.6381645  Log P -1.5479089 
摩尔折射率 64.5919 cm3 极化性 23.673088 Å3
极化表面积 125.76 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P -0.86  LOG S -1.53 
溶解度 7.45e+00 g/l 

分子性质

分子性质

理化性质 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
1.7mg/ml expand 查看数据来源
疏水性(logP)
-1.1 expand 查看数据来源
作用靶点
Others expand 查看数据来源
成盐信息
Free Base expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00299 external link
Item Information
Drug Groups approved
Description Penciclovir is a guanine analogue antiviral drug used for the treatment of various herpesvirus infections. It is a nucleoside analogue which exhibits low toxicity and good selectivity. [Wikipedia]
Indication Used to treat recurrent cold sores on the lips and face from various herpesvirus invections.
Pharmacology Penciclovir is the active metabolite of the oral product famciclovir. The more favorable results observed with topical penciclovir versus topical acyclovir for the treatment of herpes labialis may be due to the longer intracellular half-life of penciclovir in HSV-infected cells. The activated drug inhibits the viral DNA polymerase. This impairs the ability of the virus to replicate within the cell.
Toxicity Symptoms of overdose include headache, abdominal pain, increased serum lipase, nausea, dyspepsia, dizziness, and hyperbilirubinemia.
Affected Organisms
Herpes simplex virus
Biotransformation Hepatic
Absorption Measurable penciclovir concentrations were not detected in plasma or urine of healthy male volunteers (n= 12) following single or repeat application of the 1% cream at a dose of 180 mg penciclovir daily.
Half Life 2 hours
Protein Binding Less than 20%.
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

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专利

专利

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