Marvin  02081014552D          

  9  9  0  0  0  0            999 V2000
   10.8113   -8.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5294   -8.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1043   -8.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113   -7.4233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5294   -9.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2364   -8.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1043   -9.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113   -9.8938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936   -9.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <ID>
CHEBI:27551

> <NAME>
5-methylcytosine

> <DEFINITION>
A pyrimidine that is a derivative of cytosine, having a methyl group at the 5-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:85013; CHEBI:20608; CHEBI:2094

> <SYNONYM>
5-methylcytosine; 5-Methylcytosine; 4-Amino-5-methyl-2-pyrimidinol; 4-amino-5-methyl-2(1H)-pyrimidinone

> <IUPAC_NAME>
4-amino-5-methylpyrimidin-2(1H)-one

> <FORMULA>
C5H7N3O

> <MASS>
125.12860

> <MONOISOTOPIC_MASS>
125.05891

> <CHARGE>
0

> <SMILES>
Cc1c[nH]c(=O)nc1N

> <INCHI>
InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)

> <INCHIKEY>
LRSASMSXMSNRBT-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
120387

> <CAS_REGISTRY_NUMBER>
554-01-8

> <REAXYS_REGISTRY_NUMBER>
508871

> <CHEMIDPLUS>
554-01-8

> <KEGG_COMPOUND_ACCESSION>
C02376

> <METACYC_ACCESSION>
CPD0-2018

> <NIST_CHEMISTRY_WEBBOOK>
554-01-8

> <WIKIPEDIA_ACCESSION>
5-Methylcytosine

> <PUBMED_CITATION>
17325422; 22770225; 25304211; 25421665; 25510268; 25510270; 25522353; 25620416; 25675106

$$$$