Benfotiamine
S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
Molecular Identity
Benfotiamine
S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
PubChem CID: 3032771
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+).
2D Structure
Properties
C19H23N4O6PS
Molecular Formula
466.40
Molecular Weight
g/mol
466.1076
Exact Mass
Da
0.5
XLogP
Drug-like (Lipinski: < 5)
181
TPSA
May have limited oral absorption
3
H-Bond Donors
10
H-Bond Acceptors
697
Complexity
SMILES
Canonical SMILES
SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)CIsomeric SMILES
SMILES: CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOP(=O)(O)O)\SC(=O)C2=CC=CC=C2)/CSynonyms(20)
benfotiamineBenphothiamine22457-89-2Benzoylthiamine monophosphatebenfothiamineS-Benzoylthiamine monophosphateBenfotiaminaBiotaminS-Benzoylthiamine O-monophosphateBenzoylthiamine O-monophosphateBenfotiaminumBTMP8088 C.BBENZOYLTHIAMINMONOPHOSPHATDTXCID1025433
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Benfotiamine
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