Benfotiamine, 98%

Name: Benfotiamine
Brand: Chempure

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CAS Number

22457-89-2

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IUPAC name	S-[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
canonical 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+
inchi key	BTNNPSLJPBRMLZ-GHRIWEEISA-N
molecular formula	C19H23N4O6PS
synonyms	benfotiamine 22457-89-2 S-Benzoylthiamine O-monophosphate S-(2-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) benzothioate MFCD00057343
Compound Description	Benfotiamine has been investigated for the treatment and prevention of Diabetic Nephropathy and Diabetes Mellitus, Type 2.

Computed Properties

Molecular Weight:	466.4 g/mol
XLogP3:	0.5
Hydrogen Bond Donor Count:	3
Hydrogen Bond Acceptor Count:	10
Rotatable Bond Count:	10
Exact Mass:	466.10759264 g/mol
Monoisotopic Mass:	466.10759264 g/mol
Topological Polar Surface Area:	181 Å²
Heavy Atom Count:	31
Formal Charge:	0
Complexity:	697
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

S-Benzoylthiamine O-monophosphate

Benfotiamine

S-(2-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) benzothioate

Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(2-((2-benzoylvinyl)thio)-4-hydroxy-1-methyl-1-butenyl)-

Vintiamol

S-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-1-phosphonooxypentan-3-yl] benzenecarbothioate

S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] (E)-3-(3,5-difluorophenyl)prop-2-enethioate

S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] (E)-3-(2,3,4-trifluorophenyl)prop-2-enethioate

S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] (E)-3-(2,3,6-trifluorophenyl)prop-2-enethioate

S-(2-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) 3-phenylprop-2-enethioate

S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] (E)-3-(2,4-difluorophenyl)prop-2-enethioate

S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] (E)-3-(2,5-difluorophenyl)prop-2-enethioate

S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] (E)-3-(4-fluorophenyl)prop-2-enethioate

S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] 2,6-difluorobenzenecarbothioate

S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] 3-fluorobenzenecarbothioate

hazard signal
hazard classes and categories	Not Classified
hazard statements	Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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About this item

IUPAC name	S-[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
canonical 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+
inchi key	BTNNPSLJPBRMLZ-GHRIWEEISA-N
molecular formula	C19H23N4O6PS
synonyms	benfotiamine 22457-89-2 S-Benzoylthiamine O-monophosphate S-(2-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) benzothioate MFCD00057343
Compound Description	Benfotiamine has been investigated for the treatment and prevention of Diabetic Nephropathy and Diabetes Mellitus, Type 2.

Computed Properties

Molecular Weight:	466.4 g/mol
XLogP3:	0.5
Hydrogen Bond Donor Count:	3
Hydrogen Bond Acceptor Count:	10
Rotatable Bond Count:	10
Exact Mass:	466.10759264 g/mol
Monoisotopic Mass:	466.10759264 g/mol
Topological Polar Surface Area:	181 Å²
Heavy Atom Count:	31
Formal Charge:	0
Complexity:	697
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes