Thiamine pyrophosphate

CAS Registry Number®

154-87-0
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CAS Name

Thiamine pyrophosphate

Molecular Formula

C12H19N4O7P2S.Cl

Cite this Page

Thiamine pyrophosphate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=154-87-0 (retrieved 2022-11-29) (CAS RN: 154-87-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    238-240 °C (decomp)

Source(s)

  • (1) Drugs - Synonyms and Properties data were obtained from Ashgate Publishing Co. (US)

Other Names and Identifiers

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

InChIKey

InChIKey=YXVCLPJQTZXJLH-UHFFFAOYSA-N

SMILES

C([N+]=1C(C)=C(CCOP(OP(=O)(O)O)(=O)O)SC1)C=2C(N)=NC(C)=NC2.[Cl-]

Canonical SMILES

[Cl-].O=P(O)(O)OP(=O)(O)OCCC=1SC=[N+](C1C)CC2=CN=C(N=C2N)C

Other Names for this Substance

  • 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

Deleted or Replaced CAS Registry Numbers

55056-45-6, 74992-00-0, 902463-63-2