Thiamine phosphoric acid ester phosphate salt

CAS Registry Number®

635-97-2

CAS Name

Thiamine phosphoric acid ester phosphate salt

Molecular Formula

C12H18N4O4PS.H2O4P

Cite this Page

Thiamine phosphoric acid ester phosphate salt.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=635-97-2 (retrieved 2024-11-22) (CAS RN: 635-97-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C12H17N4O4PS.H3O4P/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;1-5(2,3)4/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);(H3,1,2,3,4)

InChIKey

InChIKey=CUWOKLAYADTBBR-UHFFFAOYSA-N

SMILES

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

Canonical SMILES

O=P([O-])(O)O.O=P(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-[2-(phosphonooxy)ethyl]-, phosphate (1:1)
  • Thiamine phosphate (1:1) (salt), dihydrogen phosphate (ester)
  • Umbeon
  • Thiamine phosphoric acid ester phosphate salt
  • Thiamine, hydroxide, dihydrogen phosphate (ester), inner salt, phosphate (1:1)

Deleted or Replaced CAS Registry Numbers

5948-53-8

CAS INSIGHTSTM
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