CDK    2/12/10,15:26

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.9459    0.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646   -0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159    0.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    0.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015   -1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039    1.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -0.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -0.1960    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -1.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    0.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.1925    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   -0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249   -1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -0.1891    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680   -1.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862   -0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    0.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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 
  3  8  2  0  0  0  0 
  4  9  2  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
 10 13  1  1  0  0  0 
 11 14  1  6  0  0  0 
 12 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  2  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 21 24  2  0  0  0  0 
 22 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 25 28  2  0  0  0  0 
  9 12  1  0  0  0  0 
 10 11  1  0  0  0  0 
M  CHG  1  19  -1
M  CHG  1  23  -1
M  CHG  1  26  -1
M  END
> <ID>
CHEBI:57724

> <NAME>
dCTP(3-)

> <DEFINITION>
A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 2'-deoxycytidine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups.

> <STAR>
3

> <SYNONYM>
dCTP trianion

> <IUPAC_NAME>
2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]cytidine

> <FORMULA>
C9H13N3O13P3

> <MASS>
464.13310

> <MONOISOTOPIC_MASS>
463.96777

> <CHARGE>
-3

> <SMILES>
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)n1

> <INCHI>
InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1

> <INCHIKEY>
RGWHQCVHVJXOKC-SHYZEUOFSA-K

$$$$