1-Pyrrolidinesulfonamide, N-ethyl-3-[[9-ethyl-2-[[(1S,2R)-1-ethyl-2-hydroxypr...
C18H32N8O3S
3047321-53-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  30 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 N 7.6824 7.7001 0.0 0
M  V30 2 C 1.0306 7.6404 0.0 0
M  V30 3 C 0.0000 8.7848 0.0 0
M  V30 4 N 5.0151 3.0801 0.0 0
M  V30 5 C 3.6813 2.3100 0.0 0 CFG=1
M  V30 6 C 3.6813 0.7700 0.0 0 CFG=2
M  V30 7 C 2.3476 3.0801 0.0 0
M  V30 8 C 2.3476 0.0000 0.0 0
M  V30 9 O 5.0151 0.0000 0.0 0
M  V30 10 C 1.0140 2.3100 0.0 0
M  V30 11 S 12.9851 6.5730 0.0 0 VAL=6
M  V30 12 N 14.5168 6.7339 0.0 0
M  V30 13 O 12.8241 8.1046 0.0 0
M  V30 14 O 13.1461 5.0414 0.0 0
M  V30 15 C 15.4220 5.4880 0.0 0
M  V30 16 C 16.9536 5.6490 0.0 0
M  V30 17 C 5.0151 7.7001 0.0 0
M  V30 18 C 3.6813 6.9301 0.0 0
M  V30 19 C 6.3488 6.9301 0.0 0
M  V30 20 N 4.6949 9.2064 0.0 0
M  V30 21 N 2.5369 7.9606 0.0 0
M  V30 22 N 3.6813 5.3901 0.0 0
M  V30 23 N 6.3488 5.3901 0.0 0
M  V30 24 C 3.1632 9.3674 0.0 0
M  V30 25 C 5.0151 4.6201 0.0 0
M  V30 26 C 9.0161 6.9301 0.0 0 CFG=1
M  V30 27 C 10.4231 7.5565 0.0 0
M  V30 28 C 9.1772 5.3984 0.0 0
M  V30 29 N 11.4535 6.4121 0.0 0
M  V30 30 C 10.6835 5.0782 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 19
M  V30 2 1 26 1 CFG=3
M  V30 3 1 2 3
M  V30 4 1 2 21
M  V30 5 1 4 5
M  V30 6 1 4 25
M  V30 7 1 5 6
M  V30 8 1 5 7 CFG=3
M  V30 9 1 6 8
M  V30 10 1 6 9 CFG=3
M  V30 11 1 7 10
M  V30 12 1 11 12
M  V30 13 2 11 13
M  V30 14 2 11 14
M  V30 15 1 11 29
M  V30 16 1 12 15
M  V30 17 1 15 16
M  V30 18 1 17 18
M  V30 19 2 17 19
M  V30 20 1 17 20
M  V30 21 1 18 21
M  V30 22 2 18 22
M  V30 23 1 19 23
M  V30 24 2 20 24
M  V30 25 1 21 24
M  V30 26 1 22 25
M  V30 27 2 23 25
M  V30 28 1 26 27
M  V30 29 1 26 28
M  V30 30 1 27 29
M  V30 31 1 28 30
M  V30 32 1 29 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 6 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
3047321-53-6

> <cas.index.name>
1-Pyrrolidinesulfonamide, N-ethyl-3-[[9-ethyl-2-[[(1S,2R)-1-ethyl-2-hydroxypropyl]amino]-9H-purin-6-yl]amino]-, (3S)-

> <molecular.formula>
C18H32N8O3S

> <molecular.weight>
440.57

> <boiling.point.predicted>
678.1±65.0 °C    Press: 760 Torr

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

> <pka.predicted>
12.37±0.40    Most Acidic Temp: 25 °C

$$$$
