Gadoteric Acid

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CAS Number

72573-82-1

Synonyms

1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic Acid Gadolinium Complex

Molecular Formula

C16H25GdN4O8

Molecular Weight

558.65

API Name

Gadoteric acid

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 Number	72573-82-1
PubChem CID	158536
IUPAC Name	2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
Molecular Formula	C16H25GdN4O8
Molecular Weight	558.64
Topological Polar Surface Area	171
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Heavy Atom Count	29
Formal Charge	0
Complexity	510

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

CAS: 72573-82-1

CID: 158536

Formula: C16H25GdN4O8

MW: 558.64

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	558.64
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	559.09135
Monoisotopic Mass	559.09135
Topological Polar Surface Area	171 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	510
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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TRC-G125855-25MG	Gadoteric Acid
OR1071368-01	Acid-apeg6-acid
MBS6083807-01	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
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MBS641082-01	Lipoic Acid (Thioctic Acid, Alpha Lipoic Acid)
O8099-01	Oxalacetic Acid (Oxaloacetic acid)
275335-01	Ethylenediaminediacetic acid dipropionic acid
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MBS651473-01	Ambuic acid ((+)-Ambuic acid)

Gadoteric Acid

Chemical Information

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