Sitagliptin phosphate
C16H15F6N5O.H3O4P
654671-78-0 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.1444 9.2443 0.0 0
M  V30 2 F 0.1140 10.3888 0.0 0
M  V30 3 F 0.0000 8.2139 0.0 0
M  V30 4 F 2.1749 8.0999 0.0 0
M  V30 5 C 8.4152 9.9547 0.0 0
M  V30 6 C 9.1852 8.6209 0.0 0
M  V30 7 O 9.1852 11.2884 0.0 0
M  V30 8 C 10.7252 8.6209 0.0 0 CFG=2
M  V30 9 C 11.4952 7.2873 0.0 0
M  V30 10 N 11.4952 9.9547 0.0 0
M  V30 11 F 13.0352 4.6200 0.0 0
M  V30 12 F 16.1152 9.9547 0.0 0
M  V30 13 F 17.6552 7.2873 0.0 0
M  V30 14 N 3.7952 9.9547 0.0 0
M  V30 15 C 4.5652 11.2884 0.0 0
M  V30 16 C 2.2889 10.2749 0.0 0
M  V30 17 C 4.5652 8.6209 0.0 0
M  V30 18 C 6.1052 11.2884 0.0 0
M  V30 19 N 3.5348 12.4327 0.0 0
M  V30 20 N 2.1278 11.8064 0.0 0
M  V30 21 C 6.1052 8.6209 0.0 0
M  V30 22 N 6.8752 9.9547 0.0 0
M  V30 23 C 13.0352 7.2873 0.0 0
M  V30 24 C 13.8052 5.9536 0.0 0
M  V30 25 C 13.8052 8.6209 0.0 0
M  V30 26 C 15.3452 5.9536 0.0 0
M  V30 27 C 15.3452 8.6209 0.0 0
M  V30 28 C 16.1152 7.2873 0.0 0
M  V30 29 P 8.8276 1.5400 0.0 0 VAL=5
M  V30 30 O 7.2876 1.5400 0.0 0
M  V30 31 O 10.3676 1.5400 0.0 0
M  V30 32 O 8.8276 0.0000 0.0 0
M  V30 33 O 8.8276 3.0800 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 16
M  V30 5 1 5 6
M  V30 6 2 5 7
M  V30 7 1 5 22
M  V30 8 1 6 8
M  V30 9 1 8 9
M  V30 10 1 8 10 CFG=3
M  V30 11 1 9 23
M  V30 12 1 11 24
M  V30 13 1 12 27
M  V30 14 1 13 28
M  V30 15 1 14 15
M  V30 16 1 14 16
M  V30 17 1 14 17
M  V30 18 1 15 18
M  V30 19 2 15 19
M  V30 20 2 16 20
M  V30 21 1 17 21
M  V30 22 1 18 22
M  V30 23 1 19 20
M  V30 24 1 21 22
M  V30 25 2 23 24
M  V30 26 1 23 25
M  V30 27 1 24 26
M  V30 28 2 25 27
M  V30 29 2 26 28
M  V30 30 1 27 28
M  V30 31 2 29 30
M  V30 32 1 29 31
M  V30 33 1 29 32
M  V30 34 1 29 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
654671-78-0

> <cas.index.name>
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 (1:1)

> <molecular.formula>
C16H15F6N5O.H3O4P

> <molecular.weight>
505.31

> <melting.point.experimental>
215-217 °C

$$$$
