Marvin  11301014362D          

  9  9  0  0  0  0            999 V2000
   10.3701   -4.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0848   -4.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6557   -4.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0848   -3.2768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7992   -4.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6557   -3.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3701   -2.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3701   -2.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9413   -2.8643    0.0000 I   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
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <ID>
CHEBI:43636

> <NAME>
5-iodouracil

> <DEFINITION>
An organoiodine compound consisting of uracil having an iodo substituent at the 5-position.

> <STAR>
3

> <IUPAC_NAME>
5-iodopyrimidine-2,4(1H,3H)-dione

> <FORMULA>
C4H3IN2O2

> <MASS>
237.98330

> <MONOISOTOPIC_MASS>
237.92392

> <CHARGE>
0

> <SMILES>
Ic1c[nH]c(=O)[nH]c1=O

> <INCHI>
InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

> <INCHIKEY>
KSNXJLQDQOIRIP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
696-07-1

> <REAXYS_REGISTRY_NUMBER>
4891

> <CHEMIDPLUS>
696-07-1

> <DRUGBANK_ACCESSION>
DB03554

> <NIST_CHEMISTRY_WEBBOOK>
696-07-1

> <PDBECHEM_ACCESSION>
IUR

> <PUBMED_CITATION>
10513989; 2976090; 3007759; 3950402

$$$$