8-Azaadenosine
C9H12N6O4
10299-44-2 Copyright (C) 2024 ACS
 19 21  0  0  1  0  0  0  0  0999 V2000
    2.9016    6.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5369    3.9148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    4.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178    5.5820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    3.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    1.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5494    5.4211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2032    3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2032    1.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    3.8550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2586    2.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    4.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7270    2.6091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4068    4.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
 18  3  1  6  0  0  0
 19  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 15  6  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <cas.rn>
10299-44-2

> <cas.index.name>
3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine, 3-β-D-ribofuranosyl-

> <molecular.formula>
C9H12N6O4

> <molecular.weight>
268.23

> <melting.point.experimental>
218-219 °C    Solvent: Water

> <boiling.point.predicted>
702.634±60.00 °C    Press: 760.00 Torr

> <density.predicted>
2.297±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
12.786±0.70    Most Acidic Temp: 25 °C

$$$$
