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Pentetate (calcium trisodium)

CAT: 0804-HY-109559Size: 1 EachDry Ice: NoHazardous: No
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Description
Pentetate calcium trisodium (Ca-DTPA) forms stable chelates with metal ions by exchanging calcium for a metal of greater binding capacity[1].
CAS Number
12111-24-9
Product Name Alternative
Ca-DTPA (trisodium)
UNSPSC
12352100
Target
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Others
Smiles
O=C(O[Na])C[N]12[Ca+2]([O-]3)([O-]4)([N](CC(O[Na])=O)(CC5=O)CC2)(O5)[N](CC3=O)(CC4=O)CC1.[Na]
Molecular Formula
C14H18CaN3Na3O10
Molecular Weight
497.35
References & Citations
[1]Dennis J. Cada, et al. Pentetate Calcium Trisodium (Ca-DTPA) and Pentetate Zinc Trisodium (Zn-DTPA) . Sage Journals Home. Volume 40, Issue 1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Pentetate Calcium Trisodium

Pentetate Calcium Trisodium is the trisodium salt form of calcium diethylene triamine pentaacetate (Ca-DTPA or pentetate calcium) with chelating activity. Upon administration, Ca-DTPA loses the Ca ion to form stable chelates with metal ions because DTPA has a higher affinity for heavy metal ions than for Ca ions. Specifically, this agent is able to bind to and form strong complexes with radioactive plutonium, americium, and cerium after internal contamination with any of these radionuclides thereby increasing their excretion.

CAS Number12111-24-9
PubChem CID25513
IUPAC Namecalcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
Molecular FormulaC14H18CaN3Na3O10
Molecular Weight497.35
Topological Polar Surface Area210
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Heavy Atom Count31
Formal Charge0
Complexity454
SMILES
C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Ca+2]
InChI
InChI=1S/C14H23N3O10.Ca.3Na/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;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;/q;+2;3*+1/p-5
InChIKey
AYFCVLSUPGCQKD-UHFFFAOYSA-I
Chemical Structure
2D Structure
2D structure of Pentetate Calcium Trisodium
CAS: 12111-24-9
CID: 25513
Formula: C14H18CaN3Na3O10
MW: 497.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Exact Mass497.0311175
Monoisotopic Mass497.0311175
Topological Polar Surface Area210 Ų
Heavy Atom Count31
Formal Charge0
Complexity454
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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