CDK    2/12/10,15:27

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -3.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -3.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -4.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -2.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -3.7859    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -3.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -3.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -1.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  1  1  0  0  0  0 
  7  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4 11  2  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6 21  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 10  1  0  0  0  0 
  9 18  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 12  1  6  0  0  0 
 13 16  1  0  0  0  0 
 16 14  2  0  0  0  0 
 16 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  0  0  0  0 
 19 20  1  6  0  0  0 
M  CHG  1  13  -1
M  CHG  1  15  -1
M  END
> <ID>
CHEBI:60377

> <NAME>
cytidine 5'-monophosphate(2-)

> <DEFINITION>
A pyrimidine nucleoside 5'-monophosphate(2−) that results from the removal of two protons from the phosphate group of cytidine 5'-monophosphate; major species at pH 7.3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:58120

> <SYNONYM>
Cytidine-5-monophosphate dianion; CMP(2-); CMP dianion; CMP

> <IUPAC_NAME>
5'-O-phosphonatocytidine

> <FORMULA>
C9H12N3O8P

> <MASS>
321.18060

> <MONOISOTOPIC_MASS>
321.03730

> <CHARGE>
-2

> <SMILES>
Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1

> <INCHI>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1

> <INCHIKEY>
IERHLVCPSMICTF-XVFCMESISA-L

$$$$