gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)[(methylcarbamoyl)methyl]amino]ethyl})amino]acetate hydrate

• ChemBase编号: 110
• 分子式: C16H28GdN5O9
• 平均质量: 591.67162
• 单一同位素质量: 592.1128055
• SMILES: [Gd+3].[O-]C(=O)CN(CCN(CC(=O)NC)CC(=O)[O-])CCN(CC(=O)NC)CC(=O)[O-].O
• Canonical SMILES: CNC(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)NC)CC(=O)[O-].O.[Gd+3]
• InChI: InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3
• InChIKey: XPCLDSMKWNNKOM-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)[(methylcarbamoyl)methyl]amino]ethyl})amino]acetate hydrate
• IUPAC传统名: gadolinium(3+) 2-[bis({2-[(carboxylatomethyl)[(methylcarbamoyl)methyl]amino]ethyl})amino]acetate hydrate
• 商标名: Omniscan
• 别名: Omniscan; Gadodiamide hydrate; Gadodiamide

登记号

• CAS号: 122795-43-1
• PubChem SID: 46504789; 160963573
• PubChem CID: 60754

理论计算性质

• Acid pKa: 2.3585072
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): -9.196694
• LogD (pH = 7.4): -12.521592
• Log P: -6.899185
• 摩尔折射率: 132.3984 cm^3
• 极化性: 38.687607 Å^3
• 极化表面积: 188.31 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

详细说明

DrugBank - DB00225

• Drug Groups: approved
• Description: Gadodiamide is a gadolinium based contrast agent used in MR imaging procedures to assist in the visualization of blood vessels. It is commonly marketed under the trade name Omniscan. [Wikipedia]
• Indication: For intravenous use in MRI to visualize lesions with abnormal vascularity (or those thought to cause abnormalities in the blood-brain barrier) in the brain (intracranial lesions), spine, and associated tissues.
• Affected Organisms: Humans and other mammals
• Biotransformation: There is no detectable biotransformation or decomposition of gadodiamide.
• Half Life: Two-compartment model with mean distribution and elimination half-lives (reported as mean ± SD) of 3.7 ± 2.7 minutes and 77.8 ± 16 minutes, respectively.
• Elimination: Gadodiamide is eliminated primarily in the urine.
• Distribution: * 200 ± 61 mL/kg
• Clearance: * Renal cl=1.7 mL/min/kg; * Plasma cl=1.8 mL/min/kg
• External Links: Wikipedia; RxList

Selleck Chemicals - S1751

Research Area: Cancer
Biological Activity:
Gadodiamide(Omniscan) is a gadolinium-based contrast agent used in MR imaging procedures to assist in the visualization of blood vessels. Gadodiamide is a contrast medium for cranial and spinal magnetic resonance imaging (MRI) and for general MRI of the body after intravenous administration. The product provides contrast enhancement and facilitates visualisation of abnormal structures or lesions in various parts of the body including the central nervous system (CNS). [1]

参考文献

• http://en.wikipedia.org/wiki/Gadodiamide