CDK    2/12/10,15:27

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    3.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    3.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -0.8974    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.8974    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  6  0  0  0 
  2  1  1  0  0  0  0 
  2  6  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4 16  1  1  0  0  0 
  1  5  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5 13  1  6  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
  8 12  2  0  0  0  0 
 10 14  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 18  1  0  0  0  0 
 18 22  1  0  0  0  0 
 24 19  2  0  0  0  0 
 22 20  2  0  0  0  0 
 22 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  CHG  1  21  -1
M  CHG  1  23  -1
M  CHG  1  25  -1
M  END
> <ID>
CHEBI:58069

> <NAME>
CDP(3-)

> <DEFINITION>
A nucleoside 5'-diphosphate(3−) arising from deprotonation of the three triphosphate OH groups of cytidine 5'-diphosphate (CDP); major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
cytidine 5'-pyrophosphate(2-); cytidine 5'-pyrophosphate; cytidine 5'-diphosphate(2-); cytidine 5'-diphosphate; CDP trianion; CDP

> <IUPAC_NAME>
5'-O-[(phosphonatooxy)phosphinato]cytidine

> <FORMULA>
C9H12N3O11P2

> <MASS>
400.15260

> <MONOISOTOPIC_MASS>
399.99635

> <CHARGE>
-3

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

> <INCHI>
InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1

> <INCHIKEY>
ZWIADYZPOWUWEW-XVFCMESISA-K

> <REAXYS_REGISTRY_NUMBER>
4047405

> <PUBMED_CITATION>
18433830; 8632770

$$$$