ChEBI


 21 22  0  0  1  0  0  0  0  0  1 V2000
   11.5218   -8.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459   -7.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115   -8.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2908   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2977   -7.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6046   -7.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3080   -8.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5356   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2977   -6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6459   -7.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6046   -6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5942   -8.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908   -9.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459   -5.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2528   -5.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4425   -7.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459   -5.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -7.6494    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804   -7.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7046   -8.4183    0.0000 O   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
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <ID>
CHEBI:16764

> <NAME>
2'-deoxy-5-methyl-5'-cytidylic acid

> <DEFINITION>
A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-methylcytidine as the nucleobase.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20610; CHEBI:40181; CHEBI:4403; CHEBI:12145; CHEBI:14110

> <SYNONYM>
Deoxy-5-methylcytidylic acid; Deoxy-5-methylcytidylate; 5-Methyldeoxycytidine 5'-phosphate; 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE; 2'-Deoxy-5-methylcytidine 5'-monophosphate

> <IUPAC_NAME>
2'-deoxy-5-methyl-5'-cytidylic acid

> <FORMULA>
C10H16N3O7P

> <MASS>
321.22382

> <MONOISOTOPIC_MASS>
321.07259

> <CHARGE>
0

> <SMILES>
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)nc1N

> <INCHI>
InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHIKEY>
RGDVNLHBCKWZDA-XLPZGREQSA-N

> <CAS_REGISTRY_NUMBER>
2498-41-1

> <CHEMIDPLUS>
2498-41-1

> <KEGG_COMPOUND_ACCESSION>
C03495

> <PDBECHEM_ACCESSION>
5CM

$$$$