
 ENPROFYLLINE

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.0881    1.3374    1.4779 C   0  0  0  0  0
    2.6065    1.3872    1.4439 C   0  0  0  0  0
    3.1355    1.3735    0.0095 C   0  0  0  0  0
    4.5917    1.4092   -0.0277 N   0  0  0  0  0
    5.2796    2.6044   -0.0283 C   0  0  0  0  0
    6.6420    2.6415   -0.0191 C   0  0  0  0  0
    7.4508    1.4788   -0.0048 C   0  0  0  0  0
    8.6750    1.4832    0.0093 O   0  0  0  0  0
    6.7011    0.3244   -0.0012 N   0  0  0  0  0
    5.3205    0.2215    0.0092 C   0  0  0  0  0
    4.8069   -0.8969    0.0536 O   0  0  0  0  0
    6.9719    3.9637   -0.0197 N   0  0  0  0  0
    5.7907    4.6611   -0.0265 C   0  0  0  0  0
    4.7454    3.8570   -0.0305 N   0  0  0  0  0
    0.7316    1.3511    2.5125 H   0  0  0  0  0
    0.7150    0.4250    1.0020 H   0  0  0  0  0
    0.6559    2.1983    0.9581 H   0  0  0  0  0
    3.0096    0.5327    2.0004 H   0  0  0  0  0
    2.9503    2.2906    1.9615 H   0  0  0  0  0
    2.7408    2.2243   -0.5589 H   0  0  0  0  0
    2.7921    0.4652   -0.5002 H   0  0  0  0  0
    7.2075   -0.5463    0.0249 H   0  0  0  0  0
    7.9073    4.3502   -0.0129 H   0  0  0  0  0
    5.7580    5.7431   -0.0274 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
M  END

>  <Chemical Name>
ENPROFYLLINE

>  <PubChem CID>
1676

>  <Formula>
C8H10N4O2

>  <Molecular Weight>
194.194000

>  <IUPAC Name>
3-propyl-7H-purine-2,6-dione

>  <XlogP>
0.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C2=C(C(=O)NC1=O)NC=N2

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)NC1=O)NC=N2

>  <InChI Std. ID>
InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)

>  <InChI Key>
SIQPXVQCUCHWDI-UHFFFAOYSA-N

