Sitagliptin phosphate monohydrate.cdx
csChFnd80/04011314462D

 35 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    7.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    7.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.8504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4306    7.0177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    8.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4306    9.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8617   10.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302   11.0425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2943   11.9413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1932   10.1772    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617    2.0927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.8699    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8730    2.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1)
15

>  <Formula> (1)
C16H20F6N5O6P

>  <MolWeight> (1)
523.3240802

>  <Item Name> (1)
Sitagliptin phosphate monohydrate

>  <Catalog Number> (1)
S4002

>  <Synonyms> (1)
Januvia

>  <Target> (1)
DPP-4

>  <URL> (1)
http://www.selleckchem.com/products/Sitagliptin.html

>  <CAS Number> (1)
654671-77-9, 486460-32-6 (free base), 654671-78-0 (phosphate)

$$$$
