chempirical

Benfotiamine

C19H23N4O6PSCAS 22457-89-2466.45 g/mol

Open in Covalent MOL file
OPOHOOHSONONNHNH
AlkeneAmidePhosphateSulfide

Properties

Molecular formula
C19H23N4O6PS
Molar mass
466.45 g/mol
Exact mass
466.1076 Da
Melting point
165 °C (decomposes)
logP
2.46Crippen estimate
Polar surface area
156.7 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
10

Identifiers

CAS number
22457-89-2
SMILES
CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)[nH]c1=N
InChIKey
BTNNPSLJPBRMLZ-UHFFFAOYSA-N
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

21 names · show all
  • Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propen-1-yl] ester
  • Benzoic acid, thio-, S-ester with N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide dihydrogen phosphate (ester)
  • Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propenyl] ester
  • Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)-, S-benzoate O-(dihydrogen phosphate)
  • N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate
  • Benzoylthiamine monophosphate
  • Benzoylthiamine O-monophosphate
  • S-Benzoylthiamine monophosphate
  • S-Benzoylthiamine O-monophosphate
  • Biotamin
  • BTMP
  • Nitanevril
  • Neurostop
  • Vitanevril
  • Berdi
  • Betivina
  • Bietamine
  • Tabiomyl
  • Benfothiamine
  • 8088CB
  • Milgamma

Work with Benfotiamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Thiamine disulfide67-16-355 % similar Sulbutiamine3286-46-255 % similar Prosultiamine59-58-550 % similar Fursultiamine804-30-849 % similar Thiamine pyrophosphate154-87-034 % similar Toxopyrimidine73-67-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook