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Tz-Ph-PEG4-NH-DOTA

CAT: 0013-GTR19281074-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19281074-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Tz-Ph-PEG4-NH-DOTA (Compound 10) is a derivative of 1,2,4,5-tetrazine (Tz) and is utilized in PET imaging and tumor research.
CAS Number
2756465-66-2
Smiles
O=C (O) CN1CCN (CC (=O) O) CCN (CC (=O) NCCOCCOCCOCCOC=2C=CC (=CC2) C3=NN=C (N=N3) C) CCN (CC (=O) O) CC1
Molecular Formula
C33H51N9O11
Molecular Weight
749.82
Notes
For research use only.

Chemical Information

DOTA-PEG4-MeTz
CAS Number2756465-66-2
PubChem CID172946430
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC33H51N9O11
Molecular Weight749.8
XLogP-8.6
Topological Polar Surface Area242
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count22
Heavy Atom Count53
Formal Charge0
Complexity1030
SMILES
CC1=NN=C(N=N1)C2=CC=C(C=C2)OCCOCCOCCOCCNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C33H51N9O11/c1-26-35-37-33(38-36-26)27-2-4-28(5-3-27)53-21-20-52-19-18-51-17-16-50-15-6-34-29(43)22-39-7-9-40(23-30(44)45)11-13-42(25-32(48)49)14-12-41(10-8-39)24-31(46)47/h2-5H,6-25H2,1H3,(H,34,43)(H,44,45)(H,46,47)(H,48,49)
InChIKey
RFLJRJITIZVGOP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DOTA-PEG4-MeTz
CAS: 2756465-66-2
CID: 172946430
Formula: C33H51N9O11
MW: 749.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight749.8
XLogP3-8.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count22
Exact Mass749.37080348
Monoisotopic Mass749.37080348
Topological Polar Surface Area242 Ų
Heavy Atom Count53
Formal Charge0
Complexity1030
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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