N-[4-(3-Amino-1,2,5,6,6a,7-hexahydro-1,9-dioxoimidazo[1,5-f]pteridin-8(9H)-yl...
C20H21N7O7
10538-99-5 Copyright (C) 2024 ACS
 35 38  0  0  1  0  0  0  0  0999 V2000
    7.2753    6.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8646    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6346    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6346    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1746    2.6673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9446    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4846    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4846    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2546    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7946    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4846    6.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    5.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.2309    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7994    5.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046    4.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    3.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    5.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    7.8509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2446    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0146    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0146    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3246    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    1.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 21  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  8 10  1  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <cas.rn>
10538-99-5

> <cas.index.name>
L-Glutamic acid, N-[4-(3-amino-1,2,5,6,6a,7-hexahydro-1,9-dioxoimidazo[1,5-f]pteridin-8(9H)-yl)benzoyl]-

> <molecular.formula>
C20H21N7O7

> <molecular.weight>
471.42

> <density.predicted>
1.825±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.537±0.10    Most Acidic Temp: 25 °C

$$$$
