chempirical

Thiamine pyrophosphate

C12H19ClN4O7P2SCAS 154-87-0460.76 g/mol

Open in Covalent MOL file
NN+SOPOO−OPOOHHONHNHHCl
Phosphate

Properties

Molecular formula
C12H19ClN4O7P2S
Molar mass
460.76 g/mol
Exact mass
460.0138 Da
Melting point
238–240 °C (decomposes)
logP
0.46Crippen estimate
Polar surface area
172.5 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
8

Identifiers

CAS number
154-87-0
SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)([O-])OP(=O)(O)O)c2C)c(=N)[nH]1.Cl
InChIKey
YXVCLPJQTZXJLH-UHFFFAOYSA-N
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

Weigh it out

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

Names and synonyms

36 names · show all
  • Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride (1:1)
  • Thiamine, trihydrogen pyrophosphate (ester)
  • Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride, P,P′-dioxide
  • Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride
  • Berolase
  • Biosyth
  • Bioxilasi
  • Bivitasi
  • Cocarbina
  • Cocarboxylase
  • TDP
  • Thiamine diphosphate
  • Thiamine diphosphate ester chloride
  • Thiamine diphosphoric acid ester chloride
  • Thiamine pyrophosphate chloride
  • Thiamine pyrophosphoric acid ester chloride
  • Thiamine pyrophosphoric ester
  • Diphosphothiamine
  • Thiamine pyrophosphate hydrochloride
  • Thiamine-PP
  • Pyruvodehydrase
  • Farmaneurina
  • B-Neurox
  • Cocarboxil
  • Co-B1
  • Pyrolase
  • Coenbione
  • Thiamin pyrophosphate
  • Diphosphothiamin
  • TDP (thiamin ester)
  • Metabolase
  • Nutrase
  • Coxylase
  • TPP
  • TPP (coenzyme)
  • Vitamin B1 pyrophosphate chloride

Work with Thiamine pyrophosphate

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 hydrochloride67-03-859 % similar 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium70-16-657 % similar Vitamin B159-43-855 % similar Thiamine nitrate532-43-455 % similar Benfotiamine22457-89-234 % similar Toxopyrimidine73-67-633 % similar Amprolium hydrochloride137-88-231 % similar 4-Amino-2-methyl-5-pyrimidinemethanamine95-02-331 % similar

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

Elsewhere

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