CAS 588-36-3|CAS 770-31-0|[4-amino-2-(methylsulfanyl)pyrimidin-5-yl]methanol|[4-amino-2-(methylsulfanyl)pyrimidin-5-yl]methanol|(4-Amino-2-(methylthio)pyrimidin-5-yl)methanol|4-Amino-2-(methylthio)-...

基本信息

化学结构

分子式

C₆H₉N₃OS

分子量

171.22016

精确质量

171.04663292

电荷

InChI

InChI=1S/C6H9N3OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2,10H,3H2,1H3,(H2,7,8,9)

InChIKey

XLVOWGDFXAVSFE-UHFFFAOYSA-N

Canonic Smiles

CSc1ncc(c(n1)N)CO

Isomeric Smiles

n1c(nc(c(c1)CO)N)SC

计算属性

JChem

Acid pKa

14.34856

质子受体

质子供体

LogD (pH = 5.5)

0.109166004

LogD (pH = 7.4)

0.3506689

Log P

0.35492042

摩尔折射率

47.257

极化性

17.078047

极化表面积

72.03

可自由旋转的化学键

里宾斯基五规则

true

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

[4-amino-2-(methylsulfanyl)pyrimidin-5-yl]methanol

IUPAC标准名

[4-amino-2-(methylsulfanyl)pyrimidin-5-yl]methanol

别名

(4-Amino-2-(methylthio)pyrimidin-5-yl)methanol4-Amino-2-(methylthio)-5-pyrimidinecarboxaldehyde2-Methylmercapto-4-amino-5-hydroxymethylpyrimidineMethioprim4-Amino-2-(methylthio)pyrimidine-5-carboxaldehydeNSC 438114-Amino-2-methylthio-5-pyrimidinemethanol4-Amino-2-methylmercapto-5-pyrimidinemethanolNSC 165376NSC 34314-Amino-2-methylsulfanylpyrimidine-5-carboxaldehyde(4-Amino-2-methanethiopyrimidin-5-yl)methanol4-Amino-5-hydroxymethyl-2-(methylthio)pyrimidine

名称和标识

数据登录号

CAS号

MDL号

PubChem SID

PubChem CID

数据登录号

化合物性质

分子相关蛋白质

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分子图谱

暂无数据

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描述信息

TRC

A618265

Used for the preparation of pyridopyrimidines and naphthyridines as inhibitors of Akt kinase for the treatment of cancer.

M260520

An intermediate used in the synthesis of Thiamine (T344185). Also, used for the preparation of pyridopyrimidines and naphthyridines as inhibitors of Akt kinase for the treatment of cancer.

描述信息

参考文献

PubChem文献

数据源提供

• Zhao, Z., et al.: Bioorg. Med. Chem. Lett., 18, 49 (2001)

• Zinda, M., et al.: Clin. Cancer Res., 7, 2475 (2001)

• Breitenlechner, C., et al.: J. Med. Chem., 47, 1375 (2001)

• Zhao, Z., et al.: Bioorg. Med. Chem. Lett., 18, 49 (2001)

• Zinda, M., et al.: Clin. Cancer Res., 7, 2475 (2001)

参考文献

生物活性

PubChem BioAssay