(2R,5S)-Tetrahydro-5-(2-methyl-1H-furo[3,2-b]imidazo[4,5-d]pyridin-1-yl)-2H-p...
C16H16N4O2
2222137-86-0 Copyright (C) 2025 ACS
 22 25  0  0  1  0  0  0  0  0999 V2000
    5.4032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7544    5.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0882    4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4218    4.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    3.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    2.5620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    4.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    5.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    0.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    2.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    6.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    7.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534    3.3320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7534    4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    5.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4207    3.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4207    4.8720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
 22  2  1  6  0  0  0
  3  4  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
 17  6  1  1  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <cas.rn>
2222137-86-0

> <ca.index.name>
2H-Pyran-2-acetonitrile, tetrahydro-5-(2-methyl-1H-furo[3,2-b]imidazo[4,5-d]pyridin-1-yl)-, (2R,5S)-

> <molecular.formula>
C16H16N4O2

> <smiles.canonical>
N#CCC1OCC(N2C(=NC=3C=NC=4C=COC4C32)C)CC1

> <smiles.isomeric>
CC=1N(C=2C3=C(N=CC2N1)C=CO3)[C@H]4CC[C@H](CC#N)OC4

> <molecular.weight>
296.32

> <boiling.point.predicted>
568.063±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.444±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
5.816±0.40    Most Basic Temp: 25 °C

$$$$
