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

ChemBase ID: 3095
Molecular Formular: C12H17N4O4PS
Molecular Mass: 344.326541
Monoisotopic Mass: 344.07081267
SMILES and InChIs

SMILES:
Cc1ncc(C[n+]2csc(CCOP(=O)(O)[O-])c2C)c(N)n1
Canonical SMILES:
Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(O)[O-]
InChI:
InChI=1S/C12H17N4O4PS/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)
InChIKey:
HZSAJDVWZRBGIF-UHFFFAOYSA-N

Cite this record

CBID:3095 http://www.chembase.cn/molecule-3095.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]-5-[2-(hydrogen phosphonatooxy)ethyl]-4-methyl-1,3-thiazol-3-ium
IUPAC Traditional name
thiamine phosphoester
Synonyms
Thiamin Phosphate
CAS Number
532-40-1
PubChem SID
46508670
160966539
PubChem CID
3382778

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa -2.1479108  H Acceptors
H Donor LogD (pH = 5.5) -4.693358 
LogD (pH = 7.4) -5.1419535  Log P -5.6963162 
Molar Refractivity 83.1509 cm3 Polarizability 31.242437 Å3
Polar Surface Area 125.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -1.68  LOG S -3.65 
Solubility (Water) 8.90e-02 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB03416 external link
Item Information
Drug Groups experimental
Description Thiamine dihydrogen phosphate ester. The monophosphate ester of thiamine. Synonyms: monophosphothiamine; vitamin B1 monophosphate. [PubChem]

REFERENCES

REFERENCES

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PATENTS

PATENTS

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