Tetrodotoxin, 4-amino-4-deoxy-, (4-alpha)-
Basic information
- CAS
7724-38-1- Standard SMILES
NC1=NC(N)C2C3OC4(O)OC(C3O)C(O)C2(N1)C4(O)CO- InChIKey
RZEZZMTUAUQGFF-UHFFFAOYSA-N- Molecular formula
- C11H18N4O7
- Average molar mass
- 318.28 g/mol
- Monoisotopic mass
- 318.11754893
Names & identifiers
- Preferred name
- Tetrodotoxin, 4-amino-4-deoxy-, (4-alpha)-
- IUPAC
- 3,5-diamino-13-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-9,12,13,14-tetrol
Names & synonyms
Tetrodotoxin, 4-amino-4-deoxy-, (4-alpha)-RefChem:1099758UNII-8PYV52X857SCHEMBL29902305
Database identifiers
- CAS
7724-38-1- PubChem CID
- 202196
Properties
Computed structural properties
- XLogP
- -5.6
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 563
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Compound notes
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