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Gadoteridol

CAT: 0804-HY-B0933-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0933-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120066-54-8
UNSPSC Description
Gadoteridol is a gadolinium-based magnetic resonance imaging (MRI) contrast agent, used in the imaging of the central nervous system[1].
Target Antigen
Biochemical Assay Reagents
Type
Reference compound
Related Pathways
Others
Field of Research
Neurological Disease; Cancer
Purity
98.0
Solubility
DMSO : < 1 mg/mL (ultrasonic)|H2O : ≥ 280 mg/mL
Smiles
CC1O[Gd+3]2([N]3(CC4)CC5=O)([N]6(CC7)CC([O-]2)=O)([N]47CC8=O)([O-]8)([O-]5)[N](CC6)(CC3)C1
Molecular Weight
557.68
References & Citations
[1]Hullinger R, et al. The MRI contrast agent gadoteridol enhances distribution of rAAV1 in the rat hippocampus. Gene Ther. 2013 Dec;20(12):1172-7.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Clinical Information
Launched

Chemical Information

Gadoteridol

Gadoteridol is a macrocyclic nonionic gadolinium that provides contrast enhancement of the brain, spine, and surrounding tissues, resulting in improved visualization (compared with unenhanced MRI) of lesions with abnormal vascularity or those thought to disrupt the normal blood-brain barrier. It was 1 of the 3 macrocyclic gadolinium-based contrast agents (GBCAs) that was mandated by the EMA to replace linear gadolinium-based contrast agents due to concerns about retained gadolinium in the brain. Initially approved by the FDA in 1992, gadoteridol received additional approval in 2020 for use in pediatric patients less than 2 years old.

CAS Number120066-54-8
PubChem CID60714
IUPAC Name2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
Molecular FormulaC17H29GdN4O7
Molecular Weight558.7
Topological Polar Surface Area154
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity471
SMILES
CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]
InChI
InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
InChIKey
DPNNNPAKRZOSMO-UHFFFAOYSA-K
Chemical Structure
2D Structure
2D structure of Gadoteridol
CAS: 120066-54-8
CID: 60714
Formula: C17H29GdN4O7
MW: 558.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass559.12774
Monoisotopic Mass559.12774
Topological Polar Surface Area154 Ų
Heavy Atom Count29
Formal Charge0
Complexity471
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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