Ketcher 04122416162D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
   11.2438   -8.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3776   -7.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796   -9.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136   -8.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457   -8.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5117   -8.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796   -8.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3776   -8.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136  -10.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -8.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -9.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0     0  0
  2  8  2  0     0  0
  3  7  1  0     0  0
  3  9  2  0     0  0
  4  7  2  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  9 11  1  0     0  0
 10 11  2  0     0  0
M  END
> <ID>
CHEBI:229507

> <NAME>
3-(pyrimidin-2-yl)propanoic acid

> <DEFINITION>
A member of the class of pyrimidines that is pyrimidine substituted by a 2-carboxyethyl group at position 2.

> <STAR>
3

> <SYNONYM>
pyrimidine-2-propionic acid; 3-pyrimidin-2-ylpropanoic acid; 3-pyrimidin-2-yl-propionic acid

> <IUPAC_NAME>
3-(pyrimidin-2-yl)propanoic acid

> <FORMULA>
C7H8N2O2

> <MASS>
152.153

> <MONOISOTOPIC_MASS>
152.05858

> <CHARGE>
0

> <SMILES>
OC(=O)CCC1=NC=CC=N1

> <INCHI>
InChI=1S/C7H8N2O2/c10-7(11)3-2-6-8-4-1-5-9-6/h1,4-5H,2-3H2,(H,10,11)

> <INCHIKEY>
UXTNNDRHOGJJFE-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
439108-20-0

> <PUBMED_CITATION>
32582687; 36467686

$$$$