gadolinium(3+) ion bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) 2-[bis({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl})amino]acetate

• ChemBase编号: 668
• 分子式: C28H54GdN5O20
• 平均质量: 937.99986
• 单一同位素质量: 938.26031715
• SMILES: [Gd+3].O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CNC.O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CNC.[O-]C(=O)CN(CCN(CC(=O)O)CC(=O)[O-])CCN(CC(=O)O)CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CN(CCN(CC(=O)O)CC(=O)[O-])CCN(CC(=O)O)CC(=O)[O-].CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.[Gd+3]
• InChI: InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1
• InChIKey: LGMLJQFQKXPRGA-VPVMAENOSA-K

名称和登记号

名称

• IUPAC标准名: gadolinium(3+) ion bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) 2-[bis({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl})amino]acetate
• IUPAC传统名: gadolinium(3+) H2dtpa bis(N-methyl-D(-)-glucamine)
• 商标名: Gadopentetic Acid Dimeglumine Salt; Magnevist
• 别名: Gadopentetate dimeglumine

登记号

• CAS号: 86050-77-3
• PubChem SID: 160964131; 46504878
• PubChem CID: 55466

理论计算性质

• Acid pKa: 0.093708016
• 质子受体: 13
• 质子供体: 2
• LogD (pH = 5.5): -12.340177
• LogD (pH = 7.4): -17.896065
• Log P: -6.3702765
• 摩尔折射率: 118.9606 cm^3
• 极化性: 33.801125 Å^3
• 极化表面积: 204.71 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

详细说明

DrugBank - DB00789

• Drug Groups: approved
• Description: A complex of gadolinium with a chelating agent, diethylenetriamine penta-acetic acid (DTPA see pentetic acid), that is given to enhance the image in cranial and spinal MRIs. (From Martindale, The Extra Pharmacopoeia, 30th ed, p706)
• Indication: For use with magnetic resonance imaging (MRI) in adults, and pediatric patients (2 years of age and older) to visualize lesions with abnormal vascularity in the brain (intracranial lesions), spine and associated tissues as well as lesions with abnormal vascularity in the head and neck. Also used to facilitate the visualization of lesions with abnormal vascularity in the body (excluding the heart).
• Affected Organisms: Humans and other mammals
• Biotransformation: No detectable biotransformation or decomposition.
• Half Life: Distribution half life 12 minutes, elimination half 100 minutes
• Elimination: Gadopentetate is exclusively eliminated in the urine with 83 ± 14% (mean ± SD) of the dose excreted within 6 hours and 91 ± 13% (mean ± SD) by 24 hours, post-injection.
• Distribution: * 266 ± 43 mL/kg
• Clearance: * 1.94 +/- 0.28 mL/min/kg [Normal subjects]
• External Links: Wikipedia; RxList; Drugs.com