
 1,3-Diethyl-8-phenylxanthine

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.0977   -0.4211   -1.3706 C   0  0  0  0  0
    2.2935    0.1008    0.0447 C   0  0  0  0  0
    2.8714    1.4393    0.0574 N   0  0  0  0  0
    2.0702    2.5555    0.0297 C   0  0  0  0  0
    2.5976    3.8038   -0.0130 C   0  0  0  0  0
    3.9866    4.0754   -0.0201 C   0  0  0  0  0
    4.4310    5.2163   -0.0774 O   0  0  0  0  0
    4.7643    2.9148    0.0342 N   0  0  0  0  0
    4.2621    1.5958    0.0198 C   0  0  0  0  0
    5.0189    0.6213   -0.0277 O   0  0  0  0  0
    6.2122    3.0850    0.0144 C   0  0  0  0  0
    6.7542    3.1527   -1.4064 C   0  0  0  0  0
    1.5303    4.6488   -0.0455 N   0  0  0  0  0
    0.3855    3.8751   -0.0222 C   0  0  0  0  0
    0.7097    2.5889    0.0350 N   0  0  0  0  0
   -0.9719    4.4272   -0.0239 C   0  0  0  0  0
   -1.2583    5.7014   -0.5367 C   0  0  0  0  0
   -2.5641    6.2010   -0.5146 C   0  0  0  0  0
   -3.5975    5.4341    0.0190 C   0  0  0  0  0
   -3.3296    4.1640    0.5236 C   0  0  0  0  0
   -2.0258    3.6630    0.4973 C   0  0  0  0  0
    1.6704   -1.4283   -1.3482 H   0  0  0  0  0
    3.0492   -0.4653   -1.9106 H   0  0  0  0  0
    1.4211    0.2254   -1.9389 H   0  0  0  0  0
    2.9565   -0.5798    0.5913 H   0  0  0  0  0
    1.3380    0.1113    0.5817 H   0  0  0  0  0
    6.6903    2.2567    0.5493 H   0  0  0  0  0
    6.4786    4.0046    0.5482 H   0  0  0  0  0
    6.5201    2.2392   -1.9625 H   0  0  0  0  0
    7.8414    3.2762   -1.3922 H   0  0  0  0  0
    6.3219    3.9966   -1.9539 H   0  0  0  0  0
    1.5728    5.6585   -0.0581 H   0  0  0  0  0
   -0.4813    6.3183   -0.9793 H   0  0  0  0  0
   -2.7757    7.1874   -0.9201 H   0  0  0  0  0
   -4.6125    5.8230    0.0356 H   0  0  0  0  0
   -4.1335    3.5599    0.9364 H   0  0  0  0  0
   -1.8300    2.6673    0.8925 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  4 15  1  0  0  0
  4  5  2  0  0  0
  5 13  1  0  0  0
  5  6  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 12  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
M  END

>  <Chemical Name>
1,3-Diethyl-8-phenylxanthine

>  <PubChem CID>
1328

>  <Formula>
C15H16N4O2

>  <Molecular Weight>
284.319000

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

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C3=CC=CC=C3

>  <Isomeric SMILES>
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)

>  <InChI Key>
LVSWNSHUTPWCNF-UHFFFAOYSA-N

