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4,9-Anhydrotetrodotoxin

CAT: 0607-C4285-.1Size: 100 µgDry Ice: NoHazardous: No
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CAT#:0607-C4285-.1Size:100 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13072-89-4
Product Name Alternative
(4S,5aS,6S,8R,9S,10S,11S,11aR,12R) -2-amino-9- (hydroxymethyl) -3,4,5a,6,8,9,10,11-octahydro-4,8,11a- (epimethanetriyl) -6,10-epoxyoxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol
Purity
0.98
Solubility
≤5mg/ml in ethanol;1mg/ml in water
Smiles
NC (N[C@H] ([C@H]1[C@H]2O3) O[C@@H]4[C@@]3 (O) O[C@@H]3[C@@]2 (CO) O) =N[C@@]14[C@@H]3O
Molecular Formula
C11H15N3O7
Molecular Weight
301.25
Storage Conditions
Store at -20°C
Physical Properties
A solid or film

Chemical Information

4,9-Anhydrotetrodotoxin

Anhydrotetrodotoxin is a quinazoline alkaloid. It is functionally related to a tetrodotoxin.

CAS Number13072-89-4
PubChem CID107878
IUPAC Name(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
Molecular FormulaC11H15N3O7
Molecular Weight301.25
XLogP-4.9
Topological Polar Surface Area159
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity574
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
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
STNXQECXKDMLJK-NLWUVLGBSA-N
Chemical Structure
2D Structure
2D structure of 4,9-Anhydrotetrodotoxin
CAS: 13072-89-4
CID: 107878
Formula: C11H15N3O7
MW: 301.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight301.25
XLogP3-4.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Exact Mass301.09099983
Monoisotopic Mass301.09099983
Topological Polar Surface Area159 Ų
Heavy Atom Count21
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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