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532-40-1 molecular structure
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3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium chloride

ChemBase ID: 129845
Molecular Formular: C12H18ClN4O4PS
Molecular Mass: 380.787481
Monoisotopic Mass: 380.04749039
SMILES and InChIs

SMILES:
Cc1c(sc[n+]1Cc1cnc(nc1N)C)CCOP(=O)(O)O.[Cl-]
Canonical SMILES:
Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(O)O.[Cl-]
InChI:
InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H
InChIKey:
GUGWNSHJDUEHNJ-UHFFFAOYSA-N

Cite this record

CBID:129845 http://www.chembase.cn/molecule-129845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium chloride
IUPAC Traditional name
thiamin monophosphate chloride
Synonyms
Thiamine monophosphate
Aneurine monophosphate chloride
Thiamine monophosphate chloride dihydrate
CAS Number
532-40-1
273724-21-3
EC Number
208-536-9
MDL Number
MFCD00063473
Beilstein Number
3844977
PubChem SID
162224131
24900546
24889085
PubChem CID
10761
CHEBI ID
18338
Chemspider ID
10307
MeSH Name
Thiamine+Monophosphate
Wikipedia Title
Thiamine_monophosphate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6589988  H Acceptors
H Donor LogD (pH = 5.5) -4.693358 
LogD (pH = 7.4) -5.1419535  Log P -5.6963162 
Molar Refractivity 84.2726 cm3 Polarizability 31.358858 Å3
Polar Surface Area 122.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
Cation Traces
Ca: ≤10 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
sulfate (SO42-): ≤50 mg/kg expand Show data source
Empirical Formula (Hill Notation)
C12H18ClN4O4PS · 2H2O expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T8637 external link
Biochem/physiol Actions
Thiamine monophosphate (TMP) is used as a substrate of thiamine-phosphate kinase (EC 2.7.4.16) and a precursor of thiamine pyrophosphate (TPP). TPP is a coenzyme involved in the catabolism of sugars and amino acids.
Sigma Aldrich - 88340 external link
Other Notes
Thiamine: Twenty Years of Progress1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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