Thiamine Pyrophosphate

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 105
Total Number of Articles : 228
PubChem 9068
Molecular Formula

C12H19ClN4O7P2S

SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=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

synonyms
  • cocarboxylase
  • Thiamine pyrophosphate
  • 154-87-0
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Properties
Property Value
MW 460.77 g/mol
HBD 4
HBA 12
Rotatable Bond Count 8
Exact Mass 460.0138218 g/mol
Monoisotopic Mass 460.0138218 g/mol
Heavy Atom Count 27
Isotope Atom Count 0
Atom Stereo Count 0
Covalent Unit Count 2
Complexity 568
xlogp None
Topological Polar Surface Area 197