Fursultiamine hydrochlorideProduct ingredient for Fursultiamine
- Name
- Fursultiamine hydrochloride
- Drug Entry
- Fursultiamine
Compound used for therapy of thiamine deficiency. It has also been suggested for several non-deficiency disorders but has not yet proven useful. Fursultiamine is a vitamin B1 derivative.
- Accession Number
- DBSALT002919
- Structure
Structure for Fursultiamine hydrochloride (DBSALT002919)
- Synonyms
- Fursultiamine HCl
- UNII
- T3557LWB27
- CAS Number
- 2105-43-3
- Weight
- Average: 435.0
Monoisotopic: 434.1213108 - Chemical Formula
- C17H27ClN4O3S2
- InChI Key
- OPGOLNDOMSBSCW-CLNHMMGSSA-N
- InChI
- InChI=1S/C17H26N4O3S2.ClH/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18;/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20);1H/b16-12+;
- IUPAC Name
- N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-5-hydroxy-3-{[(oxolan-2-yl)methyl]disulfanyl}pent-2-en-2-yl]formamide hydrochloride
- SMILES
- Cl.C\C(N(CC1=C(N)N=C(C)N=C1)C=O)=C(\CCO)SSCC1CCCO1
- External Links
- KEGG Compound
- C18376
- ChemSpider
- 8021533
- ChEBI
- 81714
- ChEMBL
- CHEMBL1705673
- Predicted Properties
Property Value Source Water Solubility 0.123 mg/mL ALOGPS logP 1.38 ALOGPS logP -0.47 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 15.9 Chemaxon pKa (Strongest Basic) 6.26 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 101.57 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 111.54 m3·mol-1 Chemaxon Polarizability 42.8 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon