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Thiamine (Vitamin B1) Monophosphate

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Identification
Molecular formula
C14H19N4O4PS
CAS number
67-03-8
IUPAC name
S-[2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-phosphonooxyethyl)prop-1-enyl] benzenecarbothioate
State
State

Thiamine monophosphate is typically found in a solid state at room temperature. It is a crystalline compound that can dissolve in water.

Melting point (Celsius)
248.00
Melting point (Kelvin)
521.15
Boiling point (Celsius)
304.00
Boiling point (Kelvin)
577.15
General information
Molecular weight
365.37g/mol
Molar mass
365.3450g/mol
Density
1.4500g/cm3
Appearence

Thiamine monophosphate appears as a colorless crystalline compound. It is water-soluble and usually obtained in the form of a crystalline powder.

Comment on solubility

Solubility of S-[2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-phosphonooxyethyl)prop-1-enyl] benzenecarbothioate

The solubility of the compound with the formula C14H19N4O4PS can be quite complex, considering its unique structure. Solubility is critical for various applications, including bioavailability in pharmaceutical contexts. Here are some key points to consider:

  • Water Solubility: Due to the presence of charged or polar functional groups, like the phosphonooxy moiety, the compound may exhibit moderate to good water solubility.
  • Solvents: It may dissolve better in polar organic solvents compared to non-polar solvents. This is typical for compounds containing amine groups and phosphonate functionalities.
  • Temperature Effects: Solubility may increase with temperature, as is common for many organic compounds.
  • pH Dependence: The solubility might also be affected by the pH, particularly because of the amine and phosphonate groups that can interact with protons.

In conclusion, the solubility of this compound is influenced by its intricate structural elements and the environmental conditions it is subjected to. A more thorough characterization through solubility studies would be essential to fully understand its behavior in various solvents and conditions.

Interesting facts

Interesting Facts about S-[2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-phosphonooxyethyl)prop-1-enyl] benzenecarbothioate

This fascinating compound, commonly referred to in the scientific community for its unique structure and properties, is a member of the thioester family. Here are some interesting insights:

  • Biological Significance: Compounds containing the pyrimidine ring, like this one, often play crucial roles in biochemistry, particularly in the realm of nucleic acids and metabolism. The incorporation of amino groups enhances their biological activities.
  • Structure Complexity: The structure includes multiple functional groups such as a thioester and a phosphono group. This makes it a great subject for studying structure-activity relationships in drug design.
  • Potential in Medicine: Compounds like this have been explored for their potential therapeutic effects. The presence of amino and phosphono groups may enhance their interaction with biological targets, leading to innovations in pharmaceuticals.
  • Versatile Applications: Due to its unique qualities, this compound could find applications in various fields including agriculture, biotechnology, and materials science.
  • Synthetic Routes: The synthesis of such complex molecules often requires advanced techniques, making it an interesting challenge for chemists. This promotes innovation in synthetic methodologies.

In summary, S-[2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-phosphonooxyethyl)prop-1-enyl] benzenecarbothioate serves not only as a potential lead for drug discovery but also as a rich model for exploring the interactions of bioactive compounds in a biological context. As the field of chemistry continues to evolve, compounds like these represent the confluence of diverse scientific disciplines.

Synonyms
benfotiamine
Biotamin
Benfotiamina
Berdi
22457-89-2
S-Benzoylthiamine O-monophosphate
Benphothiamine
benfothiamine
Benfotiaminum
Betivina
Nitanevril
Tabiomyl
Vitanevril
Benzoylthiamine O-monophosphate
BTMP
8088 C.B.
UNII-Y92OUS2H9B
Benfotiaminum [INN-Latin]
Benfotiamina [INN-Spanish]
Thiamine monophosphate benzoyl
Benzoylthiamine monophosphate
Benfotiamine [INN:DCF:JAN]
BENZOYLTHIAMINMONOPHOSPHAT
S-Benzoylthiamine monophosphate
S-Benzoylthiamine-O-monophosphate
EINECS 245-013-4
8088CB
BENFOTIAMINE [MI]
BENFOTIAMINE [INN]
BENFOTIAMINE [JAN]
NSC-758241
8088-CB
CB 8088
BENFOTIAMINE [VANDF]
BRN 0771326
Y92OUS2H9B
8088 C.B
BENFOTIAMINE [MART.]
BENFOTIAMINE [WHO-DD]
DTXSID3045433
CHEBI:41039
NSC 758241
Neurostop
Benfotiaminum (INN-Latin)
Benfotiamina (INN-Spanish)
BENFOTIAMINE (MART.)
N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate
milgamma
Biotamin (TN)
Foti
BTMP-benfo
BENZENECARBOTHIOIC ACID, S-(2-(((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMYLAMINO)-1-(2-(PHOSPHONOOXY)ETHYL)-1-PROPEN-1-YL) 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)
DTXCID1025433
Spectrum_001388
Prestwick0_000654
Prestwick1_000654
Spectrum2_001525
Spectrum3_000958
Spectrum4_001072
KBioGR_001424
KBioSS_001868
DivK1c_000187
SPBio_001310
SPBio_002608
CHEMBL3183549
KBio1_000187
KBio2_001868
KBio2_004436
KBio2_007004
KBio3_002056
A11DA03
NINDS_000187
(((3Z)-4-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)-3-((Z)-benzoylsulfanyl)pent-3-en-1-yl)oxy)phosphonic acid
{[(3E)-4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-[(E)-benzoylsulfanyl]pent-3-en-1-yl]oxy}phosphonic acid
{[(3Z)-4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-[(Z)-benzoylsulfanyl]pent-3-en-1-yl]oxy}phosphonic acid
AKOS030239806
SMP1_000041
B4711
Q409953
(Z)-S-2-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl benzothioate
245-013-4