3-[[(2R)-4-(2-Thiazolylmethyl)-2-morpholinyl]methyl]-5-(trifluoromethyl)-3H-1...
C14H15F3N8OS
1305115-80-3 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  27 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.6634 4.5705 0.0 0
M  V30 2 N 0.3554 6.6830 0.0 0
M  V30 3 C 1.4646 1.4646 0.0 0
M  V30 4 F 0.0000 1.9406 0.0 0
M  V30 5 F 0.9887 0.0000 0.0 0
M  V30 6 F 2.9293 0.9887 0.0 0
M  V30 7 C 11.9982 4.5705 0.0 0
M  V30 8 C 3.9228 4.7142 0.0 0
M  V30 9 C 2.8923 5.8586 0.0 0
M  V30 10 N 5.3297 5.3405 0.0 0
M  V30 11 N 3.4469 3.2495 0.0 0
M  V30 12 N 3.6624 7.1923 0.0 0
M  V30 13 C 1.3860 5.5384 0.0 0
M  V30 14 N 5.1687 6.8721 0.0 0
M  V30 15 C 1.9406 2.9293 0.0 0
M  V30 16 N 0.9100 4.0737 0.0 0
M  V30 17 C 7.9971 5.3405 0.0 0 CFG=2
M  V30 18 C 9.3309 4.5705 0.0 0
M  V30 19 O 7.9971 6.8806 0.0 0
M  V30 20 N 10.6646 5.3405 0.0 0
M  V30 21 C 9.3309 7.6506 0.0 0
M  V30 22 C 10.6646 6.8806 0.0 0
M  V30 23 C 13.3319 5.3405 0.0 0
M  V30 24 N 13.4930 6.8721 0.0 0
M  V30 25 S 14.7389 4.7142 0.0 0
M  V30 26 C 14.9993 7.1923 0.0 0
M  V30 27 C 15.7693 5.8586 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 10
M  V30 2 1 17 1 CFG=3
M  V30 3 1 2 13
M  V30 4 1 3 4
M  V30 5 1 3 5
M  V30 6 1 3 6
M  V30 7 1 3 15
M  V30 8 1 7 20
M  V30 9 1 7 23
M  V30 10 1 8 9
M  V30 11 1 8 10
M  V30 12 2 8 11
M  V30 13 1 9 12
M  V30 14 2 9 13
M  V30 15 1 10 14
M  V30 16 1 11 15
M  V30 17 2 12 14
M  V30 18 1 13 16
M  V30 19 2 15 16
M  V30 20 1 17 18
M  V30 21 1 17 19
M  V30 22 1 18 20
M  V30 23 1 19 21
M  V30 24 1 20 22
M  V30 25 1 21 22
M  V30 26 2 23 24
M  V30 27 1 23 25
M  V30 28 1 24 26
M  V30 29 1 25 27
M  V30 30 2 26 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1305115-80-3

> <cas.index.name>
3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine, 3-[[(2R)-4-(2-thiazolylmethyl)-2-morpholinyl]methyl]-5-(trifluoromethyl)-

> <molecular.formula>
C14H15F3N8OS

> <molecular.weight>
400.38

> <density.predicted>
1.81±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
4.51±0.10    Most Basic Temp: 25 °C

$$$$
