8-Cyclopentyltheophylline
C12H16N4O2
35873-49-5 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  18 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6674 0.0000 0.0 0
M  V30 2 C 2.6674 6.1600 0.0 0
M  V30 3 C 0.0000 1.5400 0.0 0
M  V30 4 O 0.0000 4.6200 0.0 0
M  V30 5 C 4.0011 2.3100 0.0 0
M  V30 6 C 4.0011 3.8500 0.0 0
M  V30 7 N 5.4658 1.8341 0.0 0
M  V30 8 C 2.6674 1.5400 0.0 0
M  V30 9 N 5.4658 4.3259 0.0 0
M  V30 10 N 2.6674 4.6200 0.0 0
M  V30 11 C 6.3708 3.0800 0.0 0
M  V30 12 N 1.3336 2.3100 0.0 0
M  V30 13 C 1.3336 3.8500 0.0 0
M  V30 14 C 7.9108 3.0800 0.0 0
M  V30 15 C 8.8160 4.3259 0.0 0
M  V30 16 C 8.8160 1.8341 0.0 0
M  V30 17 C 10.2807 3.8500 0.0 0
M  V30 18 C 10.2807 2.3100 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 8
M  V30 2 1 2 10
M  V30 3 1 3 12
M  V30 4 2 4 13
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 11
M  V30 13 1 10 13
M  V30 14 1 11 14
M  V30 15 1 12 13
M  V30 16 1 14 15
M  V30 17 1 14 16
M  V30 18 1 15 17
M  V30 19 1 16 18
M  V30 20 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
35873-49-5

> <cas.index.name>
1H-Purine-2,6-dione, 8-cyclopentyl-3,9-dihydro-1,3-dimethyl-

> <molecular.formula>
C12H16N4O2

> <molecular.weight>
248.28

> <boiling.point.predicted>
513.1±42.0 °C    Press: 760 Torr

> <density.predicted>
1.332±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
8.91±0.70    Most Acidic Temp: 25 °C

$$$$
