Pyridoxine-5-isothiuronium bromide
Basic information
- CAS
23679-46-1- Standard SMILES
Br.Cc1ncc(CSC(=N)N)c(CO)c1O- InChIKey
LQHQIUUOLFXMNI-UHFFFAOYSA-N- Molecular formula
- C9H14BrN3O2S
- Average molar mass
- 308.2 g/mol
- Monoisotopic mass
- 306.99901
Names & identifiers
- Preferred name
- Pyridoxine-5-isothiuronium bromide
- IUPAC
- [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl carbamimidothioate;hydrobromide
- English name
- 2-((Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl)-methyl-2.
- Molecular formula
- C9H14BrN3O2S
- Molecular weight
- 308.19536
Names & synonyms
Pyridoxine-5-isothiuronium bromide23679-46-12-((5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl)methyl)-2-thio-pseudourea hydrobromideCarbamimidothioic acid, (5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl)methyl ester HBrPseudourea, 2-((5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl)methyl)-2-thio-, monohydrobromideRefChem:377436[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl carbamimidothioate;hydrobromideDTXSID509464892-((HYDROXY-4-(HYDROXYMETHYL)-6-METHYL-3-PYRIDYL)-METHYL-2.)[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl carbamimidothioate--hydrogen bromide (1/1)2-((HYDROXY-4-(HYDROXYMETHYL)-6-METHYL-2-THIOPSEUDOUREADI.2-((Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl)-methyl-2.
Show more names
2-((HYDROXY-4-(HYDROXYMETHYL)-6-METHYL-3-PYRIDYL)-METHYL)-.
Database identifiers
- CAS
23679-46-1- PubChem CID
- 84091
- DTXSID
DTXSID50946489
Properties
Computed structural properties
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 227
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Compound notes
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