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Chemical structure of Cylindrospermopsin

GC43351

Cylindrospermopsin

Also known as [(4S,5R,6S,8S,10R)-10-[(R)-(2,4-dioxo-1H-pyrimidin-6-yl)-hydroxymethyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-en-6-yl] hydrogen sulfate

Cylindrospermopsin, a tricyclic uracil derivative, is a cyanobacterial toxin that was first discovered in an algal bloom contaminating a local drinking supply on Palm Island in Queensland, Australia after an outbreak of a mysterious disease

ChemicalCAS143545-90-8MW415.4FormulaC15H21N5O7S
CAS number
143545-90-8
Molecular weight
415.4
Formula
C15H21N5O7S
Solubility
Soluble in DMSO, Methanol, Water
InChIKey
LHJPHMKIGRLKDR-VDPNAHCISA-N
Catalogue number
GC43351
Brand
GLPBIO
Computed properties PubChem CID 42628600 · XLogP -2.6 · TPSA 178 Ų · H-bond donors 5
XLogP
-2.6
TPSA
178 Ų
H-bond donors
5
H-bond acceptors
8
Rotatable bonds
4
Heavy atoms
28

SMILES C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=NC[C@H]1N23)[C@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O

Computed descriptors from PubChem (CID 42628600), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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