Thiamine Monophosphate

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 13
Total Number of Articles : 15
PubChem 15942892
Molecular Formula

C12H16N4O4PS-

SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)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)/p-1

synonyms
  • Thiamine phosphate
  • thiamine(1+) monophosphate(2-)
  • thiamine monophosphate
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Properties
Property Value
MW 343.32 g/mol
HBD 1
HBA 8
Rotatable Bond Count 5
Exact Mass 343.06298818 g/mol
Monoisotopic Mass 343.06298818 g/mol
Heavy Atom Count 22
Isotope Atom Count 0
Atom Stereo Count 0
Covalent Unit Count 1
Complexity 401
xlogp -0.2
Topological Polar Surface Area 156