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Chemical structure of 4,9-Anhydrotetrodotoxin

GC42327

4,9-Anhydrotetrodotoxin

Also known as (2S,3S,4S,5R,11S,12S)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol

4,9-Anhydrotetrodotoxin (4,9-anhydro-TTX) is a derivative of TTX that selectively blocks inward sodium current through Nav1·6 voltage-activated sodium channels (IC50 = 7·8 nM in Xenopus oocytes)

ChemicalCAS13072-89-4MW301.3FormulaC11H15N3O7
CAS number
13072-89-4
Molecular weight
301.3
Formula
C11H15N3O7
Solubility
5mg/mL in Ethanol, 1mg/mL in Water
InChIKey
STNXQECXKDMLJK-NLWUVLGBSA-N
Catalogue number
GC42327
Brand
GLPBIO
Computed properties PubChem CID 107878 · XLogP -4.9 · TPSA 159 Ų · H-bond donors 6
XLogP
-4.9
TPSA
159 Ų
H-bond donors
6
H-bond acceptors
8
Rotatable bonds
1
Heavy atoms
21

SMILES C([C@]1([C@@H]2[C@H]([C@@]34[C@H]5[C@@](O2)(OC1C3C(O5)N=C(N4)N)O)O)O)O

Computed descriptors from PubChem (CID 107878), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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