CAS 60239-18-1|tetraxetan|DOTA|DOTA (chelator)|2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid|DOTA|1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid|NSC 681107-E...

基本信息

化学结构

分子式

C₁₆H₂₈N₄O₈

分子量

404.41552

精确质量

404.19071388

电荷

InChI

InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)

InChIKey

WDLRUFUQRNWCPK-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O

Isomeric Smiles

O=C(O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O

计算属性

JChem

LogD (pH = 7.4)

-13.84

LogD (pH = 5.5)

-9.89

Log P

-7.32

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

false

Acid pKa

-2.78

极化表面积

162.16

极化性

39.03

摩尔折射率

96.41

LOG S

2.25

数据来源

名称和标识

别名

tetraxetanDOTA (chelator)DOTA1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acidNSC 681107-EuEu-DOTAEu-Tetraxetan1,4,7,10-四氮杂环十二烷-1,4,7,10-四乙酸Europium DOTAEuropium 1,4,7,10-Tetraazacyclododecane-N,N',N'',N'''-tetraacetic Acid1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic Acid EuropiumDOTA1,4,7,10-Dota1,4,7,10-Tetraazacyclododecane-N,N',N'',N'''-tetraacetic acidDOTA acid1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid2,2',2',2'''-(1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetryl)tetraacetic acid

IUPAC传统名

DOTA

IUPAC标准名

2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid

国际非专利药品(INN)

tetraxetanumtetraxetan

名称和标识

数据登录号

维基百科标题

DOTA_(chelator)

PubChem CID

121841

CAS号

60239-18-1

PubChem SID

24888763162221509104222458

Beilstein号

MDL号

BindingDB数据库

CompTox数据库

PubMed文献链接

23392443249959118772643206417703143958329398968

CHEMBL

KEGG DRUG Database

SureChEMBL数据库

ACToR数据库

CHEBI ID

Reaxys Registry

MetaboLights数据库

数据登录号

化合物性质

理化性质

外观

White crystalline solid

产品相关信息

纯度

≥97.0% (CHN)

Empirical Formula (Hill Notation)

C16H28N4O8 · xH2O

质检报告

下载链接

化合物性质

分子相关蛋白质

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分子图谱

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描述信息

Wikipedia

DOTA_(chelator)

Sigma Aldrich

86734

包装
50, 250 mg in poly bottle

TRC

E939000

Bifunctional DOTA derivatives and their conjugation to peptides has become an established strategy for constructing target-specific metal containing agents including targeted MRI contrast agents and diagnostic and therapeutic radiopharmaceuticals.

ChEBI

CHEBI:61028

An azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group.

描述信息

参考文献

PubChem文献

数据源提供

• Lewis, M., et al.: Bioconjug. Chem., 9, 72 (1998)

• Weiner, R., et al.: BioDrugs, 19, 145 (1998)

• B

• Allen, M., et al.: Chem. Biol., 11, 301 (1998)

• Prantner, A., et al.: Mol. Imaging, 2, 333 (1998)