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Gadoteric acid

CAT: 0931-T86485-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T86485-01Size:10 mg
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CAS Number
72573-82-1
Target
Others
Related Pathways
Others
Bioactivity
Gadoteric acid, a macrocyclic, paramagnetic, gadolinium-based contrast agent, is used for magnetic resonance imaging (MRI) of the brain, spine, and related tissues. It specifically detects and visualizes areas of blood-brain barrier disruption and abnormal vascular distribution [1] [2].
Smiles
O=C1[O-][Gd+3]234567[N]8(CC(=O)[O-]2)CC[N]3(C1)CC[N]4(CC(=O)[O-]5)CC[N]6(CC(=O)[O-]7)CC8.[H+]
Molecular Formula
C16H25GdN4O8
Molecular Weight
558.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Gadoteric Acid

Gadoteric acid, commonly used in the salt form gadoterate meglumine, is a macrocyclic, ionic gadolinium-based contrast agent (GBCA). It is composed of the organic acid DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) used for its chelating properties, and gadolinium (Gd3+). Gadoterate meglumine has one of the highest thermodynamic stability, apparent stability, and kinetic stability, partly due to its macrocyclic structure, and thus has a more favorable safety profile due to a decreased tendency of gadolinium dechelation. Gadoterate is approved by the FDA under the brand name DOTAREM on 20th March 2013 for intravenous uses with magnetic resonance imaging (MRI) in the brain (intracranial), spine, and associated tissues in adult and pediatric patients (2 years of age and older) to detect and visualize areas with disruption of the blood-brain barrier (BBB) and/or abnormal vascularity.

CAS Number72573-82-1
PubChem CID158536
IUPAC Name2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
Molecular FormulaC16H25GdN4O8
Molecular Weight558.64
Topological Polar Surface Area171
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity510
SMILES
C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
InChI
InChI=1S/C16H28N4O8.Gd/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);/q;+3/p-3
InChIKey
GFSTXYOTEVLASN-UHFFFAOYSA-K
Chemical Structure
2D Structure
2D structure of Gadoteric Acid
CAS: 72573-82-1
CID: 158536
Formula: C16H25GdN4O8
MW: 558.64
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.64
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass559.09135
Monoisotopic Mass559.09135
Topological Polar Surface Area171 Ų
Heavy Atom Count29
Formal Charge0
Complexity510
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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