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3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium chloride
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ChemBase ID:
102784
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Molecular Formular:
C12H19ClN4O7P2S
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Molecular Mass:
460.767382
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Monoisotopic Mass:
460.01382091
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SMILES and InChIs
SMILES:
[Cl-].Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
Canonical SMILES:
Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(O)O)O.[Cl-]
InChI:
InChI=1S/C12H18N4O7P2S.ClH/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H
InChIKey:
YXVCLPJQTZXJLH-UHFFFAOYSA-N
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Cite this record
CBID:102784 http://www.chembase.cn/molecule-102784.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium chloride
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IUPAC Traditional name
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thiamin pyrophosphate chloride
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Synonyms
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Cocarboxylase
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Aneurinepyrophosphoric acid
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THIAMINE PYROPHOSPHATE CHLORIDE
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Thiamine pyrophosphate chloride
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Thiamine pyrophosphate
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CAS Number
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EC Number
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MDL Number
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Beilstein Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.7783059
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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-6.8818817
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LogD (pH = 7.4)
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-7.1881843
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Log P
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-5.799554
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Molar Refractivity
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95.1455 cm3
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Polarizability
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36.066635 Å3
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Polar Surface Area
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168.97 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
MP Biomedicals
Sigma Aldrich
Sigma Aldrich -
C8754
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Application Thiamine pyrophosphate has been used in a study to assess decarboxylation mechanisms in biological systems. Thiamine pyrophosphate has also been used in a study to investigate radical reactions of thiamin pyrophosphate in 2-oxoacid oxidoreductases. |
PATENTS
PATENTS
PubChem Patent
Google Patent