Sitagliptin phosphate monohydrate

CAS Registry Number®

654671-77-9
No image available.

CAS Name

Sitagliptin phosphate monohydrate

Molecular Formula

C16H15F6N5O.H3O4P.H2O

Cite this Page

Sitagliptin phosphate monohydrate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=654671-77-9 (retrieved 2024-07-16) (CAS RN: 654671-77-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C16H15F6N5O.H3O4P.H2O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4;/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4);1H2/t9-;;/m1../s1

InChIKey

InChIKey=GQPYTJVDPQTBQC-KLQYNRQASA-N

SMILES

C(F)(F)(F)C=1N2C(CN(C(C[C@@H](CC3=C(F)C=C(F)C(F)=C3)N)=O)CC2)=NN1.P(=O)(O)(O)O.O

Canonical SMILES

O=C(N1CC2=NN=C(N2CC1)C(F)(F)F)CC(N)CC3=CC(F)=C(F)C=C3F.O=P(O)(O)O.O

Other Names for this Substance

  • 1-Butanone, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-, (3R)-, phosphate, hydrate (1:1:1)
  • 1,2,4-Triazolo[4,3-a]pyrazine, 7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, phosphate (1:1), monohydrate
  • (2R)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine dihydrogen phosphate monohydrate
  • Sitagliptin phosphate monohydrate

Deleted or Replaced CAS Registry Numbers

1253056-03-9