Ketcher 04181615372D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
   10.3830   -2.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5170   -4.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3830   -4.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3830   -3.6107    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0388   -3.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8479   -3.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3479   -4.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6569   -3.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3479   -4.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7602   -5.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6079   -3.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9357   -5.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8160   -2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3511   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7670   -2.2788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0727   -1.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3022   -3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5100   -2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4612   -2.6389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2491   -4.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0878   -3.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509   -3.6107    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851   -4.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509   -2.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509   -4.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190   -3.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851   -5.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0     0  0
  4  2  1  0     0  0
  4  3  1  0     0  0
  4 20  1  0     0  0
  5 21  1  1     0  0
  5  6  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  9  1  0     0  0
  7 10  1  6     0  0
  8 11  1  1     0  0
  8  9  1  0     0  0
  9 12  1  6     0  0
 11 13  1  0     0  0
 11 14  1  0     0  0
 13 15  1  0     0  0
 13 16  2  0     0  0
 14 17  2  0     0  0
 15 18  2  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 21 20  1  0     0  0
  2 22  1  0     0  0
 22 23  1  0     0  0
 22 24  2  0     0  0
 22 25  1  0     0  0
 23 26  1  0     0  0
 23 27  2  0     0  0
M  END
> <ID>
CHEBI:131759

> <NAME>
CMP-5'-phosphonoformic acid

> <DEFINITION>
A cytidine 5'-phosphate obtained by formal condensation of the phosphate group of CMP with the phosphono group of phosphonoformic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:81401

> <SYNONYM>
Phosphonoformyl-CMP

> <IUPAC_NAME>
5'-O-[{[carboxy(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine

> <FORMULA>
C10H15N3O12P2

> <MASS>
431.187

> <MONOISOTOPIC_MASS>
431.01310

> <CHARGE>
0

> <SMILES>
O=P(OP(C(O)=O)(=O)O)(O)OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O

> <INCHI>
InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/t4-,6-,7-,8-/m1/s1

> <INCHIKEY>
UKMKGKZFTWPAOJ-XVFCMESISA-N

> <KEGG_COMPOUND_ACCESSION>
C17945

> <METACYC_ACCESSION>
CPD-11737

> <PUBMED_CITATION>
17632514

$$$$