Thiamine mononitrateProduct ingredient for Thiamine

Name
Thiamine mononitrate
Drug Entry
Thiamine

Thiamine or thiamin, also known as vitamin B1, is a colorless compound with the chemical formula C12H17N4OS. It is soluble in water and insoluble in alcohol. Thiamine decomposes if heated. Thiamine was first discovered by Umetaro Suzuki in Japan when researching how rice bran cured patients of Beriberi. Thiamine plays a key role in intracellular glucose metabolism and it is thought that thiamine inhibits the effect of glucose and insulin on arterial smooth muscle cell proliferation. Thiamine plays an important role in helping the body convert carbohydrates and fat into energy. It is essential for normal growth and development and helps to maintain proper functioning of the heart and the nervous and digestive systems. Thiamine cannot be stored in the body; however, once absorbed, the vitamin is concentrated in muscle tissue.

Accession Number
DBSALT001495
Structure
Thumb
Synonyms
Not Available
UNII
8K0I04919X
CAS Number
532-43-4
Weight
Average: 327.359
Monoisotopic: 327.100124747
Chemical Formula
C12H17N5O4S
InChI Key
UIERGBJEBXXIGO-UHFFFAOYSA-N
InChI
InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1
IUPAC Name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium nitrate
SMILES
[O-]N(=O)=O.CC1=C(CCO)SC=[N+]1CC1=C(N)N=C(C)N=C1
External Links
ChemSpider
10308
ChEMBL
CHEMBL2104496
Wikipedia
Thiamine
Predicted Properties
PropertyValueSource
Water Solubility0.0265 mg/mLALOGPS
logP0.01ALOGPS
logP-3.1ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)15.5ChemAxon
pKa (Strongest Basic)5.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.91 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.4 m3·mol-1ChemAxon
Polarizability28.15 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon