CDK    2/12/10,15:27

 21 22  0  0  0  0  0  0  0  0999 V2000
   12.6328   -9.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0977   -8.1638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9636   -8.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3795  -10.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8200   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3019   -9.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5515  -10.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870   -6.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6724   -8.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8200   -6.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193   -9.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0638  -10.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0977   -6.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5307   -6.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3530   -8.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0977   -5.6799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288   -8.3870    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7499   -8.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288   -7.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5439   -9.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6 11  2  0  0  0  0 
  7 12  1  1  0  0  0 
  8 13  1  6  0  0  0 
  9 14  2  0  0  0  0 
 11 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  2  0  0  0  0 
  7  8  1  0  0  0  0 
 11 14  1  0  0  0  0 
M  CHG  1  19  -1
M  CHG  1  20  -1
M  END
> <ID>
CHEBI:57886

> <NAME>
2'-deoxy-5-methyl-5'-cytidylate(2-)

> <DEFINITION>
Dianion of 2'-deoxy-5-methyl-5'-cytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
5-methyldeoxycytidine 5'-phosphate; 2'-deoxy-5-methylcytidine 5'-phosphate; 2'-deoxy-5-methyl-5'-cytidylate dianion

> <IUPAC_NAME>
2'-deoxy-5-methyl-5'-O-phosphonatocytidine

> <FORMULA>
C10H14N3O7P

> <MASS>
319.20780

> <MONOISOTOPIC_MASS>
319.05803

> <CHARGE>
-2

> <SMILES>
Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)nc1N

> <INCHI>
InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1

> <INCHIKEY>
RGDVNLHBCKWZDA-XLPZGREQSA-L

$$$$