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DOTA-PEG4-alkyne

CAT: 0804-HY-164379Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-164379Size:1 Each
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Description
DOTA-PEG4-alkyne is a linker, and can be used for the labeling of radionuclide[1].
CAS Number
2080307-47-5
UNSPSC
12352005
Target
Biochemical Assay Reagents
Type
Reference compound
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dota-peg4-alkyne.html
Smiles
O=C(CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(NCCOCCOCCOCCOCC#C)=O)CC(O)=O)O
Molecular Formula
C27H47N5O11
Molecular Weight
617.69
References & Citations
[1]Banerjee SR, et al. 111In- and IRDye800CW-Labeled PLA-PEG Nanoparticle for Imaging Prostate-Specific Membrane Antigen-Expressing Tissues. Biomacromolecules. 2017 Jan 9;18 (1) :201-209.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

DOTA-PEG4-alkyne
CAS Number2080307-47-5
PubChem CID170919564
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC27H47N5O11
Molecular Weight617.7
XLogP-9
Topological Polar Surface Area191
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count21
Heavy Atom Count43
Formal Charge0
Complexity838
SMILES
C#CCOCCOCCOCCOCCNC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C27H47N5O11/c1-2-12-40-14-16-42-18-19-43-17-15-41-13-3-28-24(33)20-29-4-6-30(21-25(34)35)8-10-32(23-27(38)39)11-9-31(7-5-29)22-26(36)37/h1H,3-23H2,(H,28,33)(H,34,35)(H,36,37)(H,38,39)
InChIKey
SQODNIWJWRUNEI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DOTA-PEG4-alkyne
CAS: 2080307-47-5
CID: 170919564
Formula: C27H47N5O11
MW: 617.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight617.7
XLogP3-9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count21
Exact Mass617.32720733
Monoisotopic Mass617.32720733
Topological Polar Surface Area191 Ų
Heavy Atom Count43
Formal Charge0
Complexity838
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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