
 8-Phenylxanthine

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.3773    0.1047    0.2807 C   0  0  0  0  0
   -0.5758   -0.9833    0.6145 C   0  0  0  0  0
    0.8085   -0.9091    0.4415 C   0  0  0  0  0
    1.4133    0.2529   -0.0619 C   0  0  0  0  0
    0.5908    1.3384   -0.3993 C   0  0  0  0  0
   -0.7957    1.2637   -0.2278 C   0  0  0  0  0
    2.8720    0.2874   -0.2230 C   0  0  0  0  0
    3.6862   -0.7631   -0.1650 N   0  0  0  0  0
    4.9255   -0.2603   -0.3593 C   0  0  0  0  0
    4.9153    1.0878   -0.5280 C   0  0  0  0  0
    3.6043    1.4440   -0.4382 N   0  0  0  0  0
    6.0934    1.8506   -0.7412 C   0  0  0  0  0
    6.1161    3.0652   -0.8937 O   0  0  0  0  0
    7.2296    1.0659   -0.7590 N   0  0  0  0  0
    7.2844   -0.3056   -0.5944 C   0  0  0  0  0
    8.3561   -0.9047   -0.6298 O   0  0  0  0  0
    6.0934   -0.9574   -0.3910 N   0  0  0  0  0
   -2.4548    0.0473    0.4125 H   0  0  0  0  0
   -1.0241   -1.8921    1.0079 H   0  0  0  0  0
    1.4220   -1.7695    0.7050 H   0  0  0  0  0
    1.0019    2.2541   -0.8134 H   0  0  0  0  0
   -1.4230    2.1103   -0.4963 H   0  0  0  0  0
    3.2394    2.3841   -0.5005 H   0  0  0  0  0
    8.1087    1.5359   -0.9065 H   0  0  0  0  0
    6.0751   -1.9586   -0.2644 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 23  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 25  1  0  0  0
M  END

>  <Chemical Name>
8-Phenylxanthine

>  <PubChem CID>
12295530

>  <Formula>
C11H8N4O2

>  <Molecular Weight>
228.211000

>  <IUPAC Name>
8-phenyl-3,7-dihydropurine-2,6-dione

>  <XlogP>
0.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=NC3=C(N2)C(=O)NC(=O)N3

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=NC3=C(N2)C(=O)NC(=O)N3

>  <InChI Std. ID>
InChI=1S/C11H8N4O2/c16-10-7-9(14-11(17)15-10)13-8(12-7)6-4-2-1-3-5-6/h1-5H,(H3,12,13,14,15,16,17)

>  <InChI Key>
ACCCXSZCOGNLFL-UHFFFAOYSA-N

