benphothiamine

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 74
Total Number of Articles : 49
PubChem 3032771
Molecular Formula

C19H23N4O6PS

SMILES

CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOP(=O)(O)O)\SC(=O)C2=CC=CC=C2)/C

InChI

InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-

synonyms
  • benfotiamine
  • 22457-89-2
  • Benphothiamine
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Properties
Property Value
MW 466.4 g/mol
HBD 3
HBA 10
Rotatable Bond Count 10
Exact Mass 466.10759264 g/mol
Monoisotopic Mass 466.10759264 g/mol
Heavy Atom Count 31
Isotope Atom Count 0
Atom Stereo Count 0
Covalent Unit Count 1
Complexity 697
xlogp 0.5
Topological Polar Surface Area 181