DOTA   

GtoPdb Ligand ID: 5538

Synonyms: NSC 681107
Compound class: Synthetic organic
Comment: A macrocyclic chelator used to form complexes with some synthetic peptides. Drugs containing DOTA as a chelator are allocated INNs ending with tetraxetan.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 162.16
Molecular weight 404.19
XLogP -3.06
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O
Isomeric SMILES OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O
InChI InChI=1S/C16H28N4O8/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)
InChI Key WDLRUFUQRNWCPK-UHFFFAOYSA-N
Is a component of
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InChI standard key Download

Molecular structure representations generated using Open Babel