
 1,7-dimethyl-8-phenyl-3H-purine-2,6-dione

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.8995    0.1998    0.5104 C   0  0  0  0  0
    2.3006    0.1131    0.1737 N   0  0  0  0  0
    3.1565    1.1759    0.0626 C   0  0  0  0  0
    4.3769    0.6143   -0.1344 C   0  0  0  0  0
    5.4875    1.3790   -0.2761 N   0  0  0  0  0
    5.4184    2.7494   -0.2248 C   0  0  0  0  0
    6.4429    3.4138   -0.3813 O   0  0  0  0  0
    4.1550    3.3147    0.0021 N   0  0  0  0  0
    2.9605    2.5876    0.1246 C   0  0  0  0  0
    1.8566    3.1072    0.2580 O   0  0  0  0  0
    4.0465    4.7588    0.0489 C   0  0  0  0  0
    4.3319   -0.7339   -0.1755 N   0  0  0  0  0
    3.0474   -1.0404   -0.0318 C   0  0  0  0  0
    2.5188   -2.4068   -0.0546 C   0  0  0  0  0
    1.4100   -2.7555   -0.8379 C   0  0  0  0  0
    0.9321   -4.0686   -0.8457 C   0  0  0  0  0
    1.5654   -5.0467   -0.0809 C   0  0  0  0  0
    2.6822   -4.7168    0.6842 C   0  0  0  0  0
    3.1596   -3.4044    0.6920 C   0  0  0  0  0
    0.5716   -0.7264    0.9869 H   0  0  0  0  0
    0.3372    0.3809   -0.4087 H   0  0  0  0  0
    0.7474    1.0166    1.2201 H   0  0  0  0  0
    6.3761    0.9283   -0.4361 H   0  0  0  0  0
    5.0196    5.2438    0.1594 H   0  0  0  0  0
    3.4070    5.0541    0.8868 H   0  0  0  0  0
    3.5796    5.1002   -0.8804 H   0  0  0  0  0
    0.9202   -2.0156   -1.4656 H   0  0  0  0  0
    0.0728   -4.3310   -1.4580 H   0  0  0  0  0
    1.1974   -6.0695   -0.0918 H   0  0  0  0  0
    3.1879   -5.4806    1.2692 H   0  0  0  0  0
    4.0411   -3.1586    1.2819 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
M  END

>  <Chemical Name>
1,7-dimethyl-8-phenyl-3H-purine-2,6-dione

>  <PubChem CID>
822305

>  <Formula>
C13H12N4O2

>  <Molecular Weight>
256.265000

>  <IUPAC Name>
1,7-dimethyl-8-phenyl-3H-purine-2,6-dione

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(NC(=O)N(C2=O)C)N=C1C3=CC=CC=C3

>  <Isomeric SMILES>
CN1C2=C(NC(=O)N(C2=O)C)N=C1C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C13H12N4O2/c1-16-9-10(15-13(19)17(2)12(9)18)14-11(16)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,15,19)

>  <InChI Key>
DFJWFVNLYOQXIS-UHFFFAOYSA-N

