Ketcher 08101815422D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    1.5552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    1.7789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    2.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745    2.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    4.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176   -1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -0.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -0.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -1.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856   -1.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856   -0.6658    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    0.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -0.6658    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    0.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220   -0.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -2.7828    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -2.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -2.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -3.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  6     0  0
  2  1  1  0     0  0
  2  6  1  1     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4 16  1  1     0  0
  1  5  1  0     0  0
  4  5  1  0     0  0
  5 13  1  6     0  0
  6  7  1  0     0  0
  6  8  1  0     0  0
  7 10  1  0     0  0
  7 11  2  0     0  0
  8 12  2  0     0  0
 10 14  2  0     0  0
 12 14  1  0     0  0
 14 15  1  0     0  0
 16 17  1  0     0  0
 17 23  1  0     0  0
 23 18  1  0     0  0
 18 21  1  0     0  0
 23 19  2  0     0  0
 21 20  2  0     0  0
 21 25  1  0     0  0
 21 22  1  0     0  0
 23 24  1  0     0  0
 13 26  1  0     0  0
 26 27  2  0     0  0
 26 28  1  0     0  0
 26 29  1  0     0  0
M  CHG  4  22  -1  24  -1  28  -1  29  -1
M  END
> <ID>
CHEBI:141584

> <NAME>
cytidine 3'-phospho-5'-diphosphoramidate(4-)

> <DEFINITION>
Major microspecies at pH 7.3

> <STAR>
2

> <SYNONYM>
cytidine 3'-phospho-5'-diphosphoramidate

> <FORMULA>
C9H13N4O13P3

> <MASS>
478.140

> <MONOISOTOPIC_MASS>
477.97139

> <CHARGE>
-4

> <SMILES>
[C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(N)[O-])(=O)[O-])[C@H]1OP(=O)([O-])[O-]

> <INCHI>
InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(15)12-5)8-6(14)7(25-28(18,19)20)4(24-8)3-23-29(21,22)26-27(11,16)17/h1-2,4,6-8,14H,3H2,(H,21,22)(H2,10,12,15)(H3,11,16,17)(H2,18,19,20)/p-4/t4-,6-,7-,8-/m1/s1

> <INCHIKEY>
IBTJOXBAHPGOJB-XVFCMESISA-J

> <PUBMED_CITATION>
29578334

$$$$