4,9-Anhydrotetrodotoxin

CAS Registry Number®

13072-89-4
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CAS Name

4,9-Anhydrotetrodotoxin

Molecular Formula

C11H15N3O7

Molecular Mass

301.25

Cite this Page

4,9-Anhydrotetrodotoxin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=13072-89-4 (retrieved 2024-09-10) (CAS RN: 13072-89-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6+,7+,9+,10-,11+/m1/s1

InChIKey

InChIKey=STNXQECXKDMLJK-PZKHIREQSA-N

SMILES

O[C@H]1[C@]23[C@@]4([C@@]5([C@](CO)(O)[C@]1(O[C@](O)([C@]2(O[C@@]4(N=C(N)N3)[H])[H])O5)[H])[H])[H]

Canonical SMILES

OCC1(O)C2OC3(O)OC1C4C5N=C(N)NC4(C2O)C3O5

Other Names for this Substance

  • 6,10-Epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol, 2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-, (4S,5aS,6S,8R,9S,10S,11S,11aR,12R)-
  • Tetrodotoxin, 4,9-anhydro-
  • Tetrodotoxin, 4,9-dideoxy-4,9-epoxy-, (4β,9β)-
  • Tetrodotoxin, anhydro-
  • (4S,5aS,6S,8R,9S,10S,11S,11aR,12R)-2-Amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-6,10-epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol

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Deleted or Replaced CAS Registry Numbers

2054-43-5, 7724-36-9, 16998-61-1, 17289-89-3, 4693-22-5, 875219-28-6