Marvin  01220714192D          

  9  9  0  0  0  0            999 V2000
    0.0000    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  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:17821

> <NAME>
thymine

> <DEFINITION>
A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46017; CHEBI:9580; CHEBI:15247; CHEBI:27004

> <SYNONYM>
thymine; THYMINE; Thymine; Thymin; Thy; T; 5-methyluracil; 5-Methyluracil; 5-methylpyrimidine-2,4(1H,3H)-dione; 5-methyl-2,4(1H,3H)-pyrimidinedione; 2,4-dihydroxy-5-methylpyrimidine

> <IUPAC_NAME>
thymine

> <FORMULA>
C5H6N2O2

> <MASS>
126.11342

> <MONOISOTOPIC_MASS>
126.04293

> <CHARGE>
0

> <SMILES>
Cc1c[nH]c(=O)[nH]c1=O

> <INCHI>
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

> <INCHIKEY>
RWQNBRDOKXIBIV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
607626

> <CAS_REGISTRY_NUMBER>
65-71-4

> <GMELIN_REGISTRY_NUMBER>
278790

> <CHEMIDPLUS>
65-71-4

> <DRUGBANK_ACCESSION>
DB03462

> <KEGG_COMPOUND_ACCESSION>
C00178

> <KNAPSACK_ACCESSION>
C00001511

> <NIST_CHEMISTRY_WEBBOOK>
65-71-4

> <PDBECHEM_ACCESSION>
TDR

> <WIKIPEDIA_ACCESSION>
Thymine

> <PUBMED_CITATION>
23237383

$$$$