Pyridoxine 3-sulfate

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Basic information

CAS: 107467-06-1
Standard SMILES: Cc1ncc(CO)c(CO)c1OS(=O)(=O)O
InChIKey: KEXPIEQVJDWERO-UHFFFAOYSA-N
Molecular formula: C8H11NO6S
Average molar mass: 249.24 g/mol
Monoisotopic mass: 249.03070824

Overview

urinary metabolite of vitamin B6; structure given in first source

Names & identifiers

Preferred name: Pyridoxine 3-sulfate
IUPAC: [4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl] hydrogen sulfate
English name: 6-Methyl-5-(sulfooxy)-3,4-pyridinedimethanol
Molecular weight: 0

Names & synonyms

Pyridoxine 3-sulfate107467-06-1DTXSID20148054RefChem:177730DTXCID30705456-Methyl-5-(sulfooxy)-3,4-pyridinedimethanol3,4-Pyridinedimethanol, 6-methyl-5-(sulfooxy)-4,5-Bis(hydroxymethyl)-2-methylpyridin-3-yl hydrogen sulfate

Database identifiers

CAS: 107467-06-1
PubChem CID: 83899
DTXSID: DTXSID20148054

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 125 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 313

Related reactions

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Compound notes

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