Marvin  01041116132D          

 21 22  0  0  1  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470    2.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    2.1966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819    2.9811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    3.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.6956    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    2.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    0.8706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9197    1.1122    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  CHG  2  20  -1  21  -1
M  END
> <ID>
CHEBI:60875

> <NAME>
3'-CMP(2-)

> <DEFINITION>
A  nucleoside 3'-phosphate(2−) which results from the removal of two protons from the phosphate group of 3'-CMP; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
cytidine 3'-phosphate (2-); 3'-cytidylate; 3'-CMP

> <IUPAC_NAME>
3'-O-phosphonatocytidine

> <FORMULA>
C9H12N3O8P

> <MASS>
321.18060

> <MONOISOTOPIC_MASS>
321.03730

> <CHARGE>
-2

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

> <INCHI>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1

> <INCHIKEY>
UOOOPKANIPLQPU-XVFCMESISA-L

> <REAXYS_REGISTRY_NUMBER>
3711743

> <METACYC_ACCESSION>
CPD-3711

$$$$