Xanthothricin
C7H7N5O2
84-82-2 Copyright (C) 2025 ACS
 14 15  0  0  0  0  0  0  0  0999 V2000
    5.3900    5.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  2  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
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <cas.rn>
84-82-2

> <cas.index.name>
Pyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dione, 1,6-dimethyl-

> <molecular.formula>
C7H7N5O2

> <molecular.weight>
193.16

> <melting.point.experimental>
172-173 °C

> <boiling.point.predicted>
276.698±23.00 °C    Press: 760.00 Torr

> <density.predicted>
1.654±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
-2.705±0.20    Most Basic Temp: 25 °C

$$$$
