1,5-Anhydro-3-[[5-chloro-4-[4-fluoro-2-(1-hydroxy-1-methylethyl)-1-(1-methyle...
C22H27ClFN5O3
2380321-51-5 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.5092 5.7906 0.0 0
M  V30 2 C 4.5398 6.9349 0.0 0
M  V30 3 C 2.0029 6.1107 0.0 0
M  V30 4 F 6.7834 0.0000 0.0 0
M  V30 5 C 1.5400 3.0800 0.0 0
M  V30 6 C 1.5400 4.6200 0.0 0
M  V30 7 C 0.0000 3.0800 0.0 0
M  V30 8 O 1.5400 1.5400 0.0 0
M  V30 9 Cl 8.1172 6.9300 0.0 0
M  V30 10 N 13.4519 3.8500 0.0 0
M  V30 11 O 16.1192 2.3100 0.0 0
M  V30 12 C 5.4498 3.8500 0.0 0
M  V30 13 C 5.4498 2.3100 0.0 0
M  V30 14 N 3.9851 4.3259 0.0 0
M  V30 15 C 6.7834 4.6200 0.0 0
M  V30 16 N 3.9852 1.8341 0.0 0
M  V30 17 C 6.7834 1.5400 0.0 0
M  V30 18 C 3.0800 3.0800 0.0 0
M  V30 19 C 8.1172 3.8500 0.0 0
M  V30 20 C 8.1172 2.3100 0.0 0
M  V30 21 C 9.4508 4.6200 0.0 0
M  V30 22 N 10.7845 3.8500 0.0 0
M  V30 23 C 9.4508 6.1600 0.0 0
M  V30 24 C 12.1181 4.6200 0.0 0
M  V30 25 C 10.7845 6.9300 0.0 0
M  V30 26 N 12.1181 6.1600 0.0 0
M  V30 27 C 14.7855 4.6200 0.0 0 CFG=2
M  V30 28 C 16.1192 3.8500 0.0 0 CFG=2
M  V30 29 C 14.7855 6.1600 0.0 0
M  V30 30 C 17.4528 4.6200 0.0 0
M  V30 31 C 16.1192 6.9300 0.0 0
M  V30 32 O 17.4528 6.1600 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 14
M  V30 4 1 4 17
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 5 18
M  V30 9 1 9 23
M  V30 10 1 10 24
M  V30 11 1 27 10 CFG=3
M  V30 12 1 28 11 CFG=1
M  V30 13 1 12 13
M  V30 14 1 12 14
M  V30 15 2 12 15
M  V30 16 1 13 16
M  V30 17 2 13 17
M  V30 18 1 14 18
M  V30 19 1 15 19
M  V30 20 2 16 18
M  V30 21 1 17 20
M  V30 22 2 19 20
M  V30 23 1 19 21
M  V30 24 2 21 22
M  V30 25 1 21 23
M  V30 26 1 22 24
M  V30 27 2 23 25
M  V30 28 2 24 26
M  V30 29 1 25 26
M  V30 30 1 27 28
M  V30 31 1 27 29
M  V30 32 1 28 30
M  V30 33 1 29 31
M  V30 34 1 30 32
M  V30 35 1 31 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 27 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2380321-51-5

> <cas.index.name>
D-threo-Pentitol, 1,5-anhydro-3-[[5-chloro-4-[4-fluoro-2-(1-hydroxy-1-methylethyl)-1-(1-methylethyl)-1H-benzimidazol-6-yl]-2-pyrimidinyl]amino]-2,3-dideoxy-

> <molecular.formula>
C22H27ClFN5O3

> <molecular.weight>
463.93

> <boiling.point.predicted>
687.4±65.0 °C    Press: 760 Torr

> <density.predicted>
1.46±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
13.43±0.29    Most Acidic Temp: 25 °C

$$$$
