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3475-65-8 molecular structure
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3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-{2-[({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazol-3-ium

ChemBase ID: 129847
Molecular Formular: C12H19N4O10P3S
Molecular Mass: 504.286343
Monoisotopic Mass: 504.00347372
SMILES and InChIs

SMILES:
Cc1c(sc[n+]1Cc1cnc(nc1N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)[O-]
Canonical SMILES:
Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(OP(=O)(O)[O-])O)O
InChI:
InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)
InChIKey:
IWLROWZYZPNOFC-UHFFFAOYSA-N

Cite this record

CBID:129847 http://www.chembase.cn/molecule-129847.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)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazol-3-ium
IUPAC Traditional name
thiamine(1+) triphosphate(1-)
Synonyms
Thiamine triphosphate
CAS Number
3475-65-8
PubChem SID
162224133
PubChem CID
18989
CHEBI ID
18284
Chemspider ID
17927
MeSH Name
Thiamine+triphosphate
Wikipedia Title
Thiamine_triphosphate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8970078  H Acceptors 10 
H Donor LogD (pH = 5.5) -9.330047 
LogD (pH = 7.4) -9.736412  Log P -6.793115 
Molar Refractivity 104.8967 cm3 Polarizability 40.70164 Å3
Polar Surface Area 218.33 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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