Benfotiamine

8088CB BENFOTAMINE (S-BENZOYLTHIAMINE-O-MONOPHOSPHATE) Benfothiamine benphothiamine Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propen-1-yl] ester Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propenyl] ester Benzoic acid, thio-, S-ester with N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide dihydrogen phosphate (ester) Benzoylthiamine monophosphate Benzoylthiamine O-monophosphate benzoylthiamineo-monophosphate berdi betivina Bietamine Biotamin BTMP Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)-, S-benzoate O-(dihydrogen phosphate) Milgamma N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate Neurostop Nitanevril S-[2]-[(4-Amino-2-methyl-5-pyrimidinyl)methy-[formylamino]-1-[2-phosphonoxy)ethyl]-1-propenyloic ester phenylcarbathionoic acid S-Benzoylthiamine monophosphate S-Benzoylthiamine O-Monophosphate Tabiomyl Thiobenzoic acid S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propenyl] Thiobenzoic acid S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propenyl] ester Vitanevril

The IUPAC name of?Benfotiamine?S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate. With the?CAS registry number 22457-89-2,?it is also named as S-Benzoylthiamine O-monophosphate.?The classification codes are?Adjuvants, immunologic;?Chelating agents;?Drug / Therapeutic Agent;?Immunologic Factors.?Additionally,?it is?white crystalline powder which is soluble in water.?Benfotiamine is a synthetic S-acyl derivative of thiamine (vitamin B1).

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.91; (4)ACD/LogD (pH 7.4): -2.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.645; (13)Molar Refractivity: 117.14 cm³; (14)Molar Volume: 322.9 cm³; (15)Polarizability: 46.44×10^-24 cm³; (16)Surface Tension: 73.3 dyne/cm; (17)Enthalpy of Vaporization: 114.01 kJ/mol; (18)Vapour Pressure: 2.55E-23 mmHg at 25°C; (19)Rotatable Bond Coun: 10; (20)Tautomer Count: 3; (21)Exact Mass: 466.107592; (22)MonoIsotopic Mass: 466.107592; (23)Topological Polar Surface Area: 181; (24)Heavy Atom Count: 31.

Uses of Benfotiamine:?It?is mainly used as an "anti-AGE" supplement.?When combined?with pyridoxine hydrochloride,?it is?used?to treat patients with nerve damage and nerve pain such as sciatica.?In addition,?benfotiamine?is also?effective for the treatment of diabetic retinopathy, neuropathy, and nephropathy.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed,?but also?irritating to eyes, respiratory system and skin.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:O=P(O)(O)OCCC(SC(=O)c1ccccc1)=C(N(C=O)Cc2cnc(nc2N)C)C
2.?InChI:InChI=1/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)

The following are the toxicity data which has been tested.

CHEMICAL IDENTIFICATION

RTECS NUMBER :

DH6910000

CHEMICAL NAME :

Benzoic acid, thio-, S-ester with N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydro xy- 2-mercapto-1-methyl-1-butenyl)formamide dihydrogen phosphate (ester)

CAS REGISTRY NUMBER :

22457-89-2

LAST UPDATED :

199612

DATA ITEMS CITED :

2

MOLECULAR FORMULA :

C19-H23-N4-O6-P-S

MOLECULAR WEIGHT :

466.49

WISWESSER LINE NOTATION :

T6N CNJ B1 DZ E1VMY1&UYSVR&2OPQQO

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

15 gm/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,781,1982

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

2200 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

85IPAE "Modern Pharmaceuticals of Japan, III," Tokyo, Japan Pharmaceutical, Medical and Dental Supply Exporters' Assoc., 1968 Volume(issue)/page/year: -,78,1968