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DOTA-Thiol

CAT: 0013-GTR19248018-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19248018-01Size:10 mg
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Description
DOTA-Thiol is a bifunctional chelator (Bifunctional Chelator; BFC) and a macrocyclic DOTA derivative intended for tumor pretargeting. It is suitable for conjugation with peptides and radionuclides.
CAS Number
865470-67-3
Smiles
O=C (CN1CCN (CCN (CCN (CC1) CC (O) =O) CC (NCCS) =O) CC (O) =O) O
Molecular Formula
C18H33N5O7S
Molecular Weight
463.549
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2,2',2''-(10-(2-(2-Mercaptoethylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid

structure in first source

CAS Number865470-67-3
PubChem CID11351722
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC18H33N5O7S
Molecular Weight463.6
XLogP-8.3
Topological Polar Surface Area155
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity578
SMILES
C1CN(CCN(CCN(CCN1CC(=O)NCCS)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C18H33N5O7S/c24-15(19-1-10-31)11-20-2-4-21(12-16(25)26)6-8-23(14-18(29)30)9-7-22(5-3-20)13-17(27)28/h31H,1-14H2,(H,19,24)(H,25,26)(H,27,28)(H,29,30)
InChIKey
QWZAFKACIMRLPV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2',2''-(10-(2-(2-Mercaptoethylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
CAS: 865470-67-3
CID: 11351722
Formula: C18H33N5O7S
MW: 463.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.6
XLogP3-8.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass463.21006958
Monoisotopic Mass463.21006958
Topological Polar Surface Area155 Ų
Heavy Atom Count31
Formal Charge0
Complexity578
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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