Ketcher 01101911062D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    9.6797   -9.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994   -5.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994   -4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4654   -5.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3315   -5.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3315   -4.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4654   -3.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4654   -6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6565   -7.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9654   -8.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9654   -8.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1976   -5.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5532   -9.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456  -10.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456   -8.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456   -9.5639    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117   -9.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3777   -9.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2745   -7.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2405   -7.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4654   -2.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -9.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136  -10.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136   -8.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136   -9.5639    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816   -9.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157   -9.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0     0  0
  4  2  1  0     0  0
  8  4  1  1     0  0
  4  5  1  0     0  0
  5 12  2  0     0  0
  5  6  1  0     0  0
  3  7  1  0     0  0
  6  7  2  0     0  0
  7 21  1  0     0  0
  8  9  1  0     0  0
  8 19  1  0     0  0
  9 10  1  0     0  0
 19 11  1  0     0  0
 10 18  1  1     0  0
 10 11  1  0     0  0
 11 13  1  6     0  0
 16 14  2  0     0  0
 16 15  1  0     0  0
 16 17  1  0     0  0
 18 17  1  0     0  0
 19 20  1  6     0  0
  1 16  1  0     0  0
 25 23  2  0     0  0
 25 24  1  0     0  0
 22 25  1  0     0  0
 25  1  1  0     0  0
 22 26  1  0     0  0
 26 27  1  0     0  0
M  CHG  2  15  -1  24  -1
M  END
> <ID>
CHEBI:142876

> <NAME>
cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate}(2-)

> <STAR>
2

> <SYNONYM>
cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate}

> <FORMULA>
C11H17N3O11P2

> <MASS>
429.214

> <MONOISOTOPIC_MASS>
429.03493

> <CHARGE>
-2

> <SMILES>
O(P(=O)([O-])OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)[C@@H]([C@@H]1O)O)P(=O)([O-])CCO

> <INCHI>
InChI=1S/C11H19N3O11P2/c12-7-1-2-14(11(18)13-7)10-9(17)8(16)6(24-10)5-23-27(21,22)25-26(19,20)4-3-15/h1-2,6,8-10,15-17H,3-5H2,(H,19,20)(H,21,22)(H2,12,13,18)/p-2/t6-,8-,9-,10-/m1/s1

> <INCHIKEY>
ODFOOQGQRDVSPW-PEBGCTIMSA-L

> <METACYC_ACCESSION>
CPD-21481

> <PUBMED_CITATION>
28678474; 29345912

$$$$