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Benfotiamine

CAT: 0013-GTR19176704-02Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19176704-02Size:200 mg
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Description
Benfotiamine
CAS Number
22457-89-2
Product Name Alternative
Complications, Benzoylthiamine, Benzoylthiamine Monophosphate, Benzoylthiamine monophosphate, Benfotiamine, diabetic, antioxidative, food, inhibit, Inhibitor, supplement, S-Benzoylthiamine O-monophosphate
Field of Research
Infectious Disease & Virology, Pharmacology & Drug Discovery, Protein Biochemistry
Purity
99.20% (May vary between batches)
Solubility
H2O:0.67 mg/mL (1.44 mM) ; DMSO:50 mg/mL (107.19 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2.5 mg/mL (5.36 mM)
Smiles
C (N (C (=C (SC (=O) C1=CC=CC=C1) CCOP (=O) (O) O) C) C=O) C=2C (N) =NC (C) =NC2
Molecular Formula
C19H23N4O6PS
Molecular Weight
466.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Benfotiamine

Benfotiamine is a thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation. It has a role as an antioxidant, a protective agent, a nutraceutical, an immunological adjuvant and a provitamin B1. It is a member of formamides, an organic phosphate, an aminopyrimidine and a thioester. It is functionally related to a thiamine(1+).

CAS Number22457-89-2
PubChem CID3032771
IUPAC NameS-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
Molecular FormulaC19H23N4O6PS
Molecular Weight466.4
XLogP0.5
Topological Polar Surface Area181
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity697
SMILES
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOP(=O)(O)O)\SC(=O)C2=CC=CC=C2)/C
InChI
InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-
InChIKey
BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Chemical Structure
2D Structure
2D structure of Benfotiamine
CAS: 22457-89-2
CID: 3032771
Formula: C19H23N4O6PS
MW: 466.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.4
XLogP30.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass466.10759264
Monoisotopic Mass466.10759264
Topological Polar Surface Area181 Ų
Heavy Atom Count31
Formal Charge0
Complexity697
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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