Marvin  01220709372D          

 29 30  0  0  1  0            999 V2000
    5.2667    2.1359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2667    2.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    1.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    1.6510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9812    3.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    3.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    0.8664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6792    0.8664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7188    1.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812    4.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6957    2.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1641    0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667    4.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667    5.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
    1.4290    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.1990    0.0000 C   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
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 29  1  1  0  0  0
  8 13  1  6  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 12 14  1  0  0  0  0
 16 25  1  0  0  0  0
 25 17  1  0  0  0  0
 17 26  1  0  0  0  0
 26 18  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  1  0  0  0  0
 27 23  2  0  0  0  0
 27 24  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <ID>
CHEBI:17677

> <NAME>
CTP

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41675; CHEBI:3285; CHEBI:13286; CHEBI:23522

> <SYNONYM>
H4ctp; CYTIDINE-5'-TRIPHOSPHATE; Cytidine triphosphate; Cytidine 5'-triphosphate; CTP; 5'-CTP

> <IUPAC_NAME>
cytidine 5'-(tetrahydrogen triphosphate)

> <FORMULA>
C9H16N3O14P3

> <MASS>
483.15644

> <MONOISOTOPIC_MASS>
482.98451

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHIKEY>
PCDQPRRSZKQHHS-XVFCMESISA-N

> <BEILSTEIN_REGISTRY_NUMBER>
71190

> <CAS_REGISTRY_NUMBER>
65-47-4

> <GMELIN_REGISTRY_NUMBER>
723598

> <CHEMIDPLUS>
65-47-4

> <DRUGBANK_ACCESSION>
DB02431

> <KEGG_COMPOUND_ACCESSION>
C00063

> <KNAPSACK_ACCESSION>
C00019639

> <PDBECHEM_ACCESSION>
CTP

$$$$