
 1,3-Dipropyl-8-phenylxanthine

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.9678    1.6489   -1.3911 C   0  0  0  0  0
    2.4866    1.5909   -1.3893 C   0  0  0  0  0
    3.0440    1.5895    0.0345 C   0  0  0  0  0
    4.5010    1.5121    0.0471 N   0  0  0  0  0
    5.2708    2.6507    0.0324 C   0  0  0  0  0
    6.6246    2.5877   -0.0072 C   0  0  0  0  0
    7.3604    1.3796   -0.0260 C   0  0  0  0  0
    8.5856    1.3586   -0.0776 O   0  0  0  0  0
    6.5410    0.2470    0.0080 N   0  0  0  0  0
    5.1296    0.2620   -0.0059 C   0  0  0  0  0
    4.4772   -0.7846   -0.0670 O   0  0  0  0  0
    7.2036   -1.0510   -0.0393 C   0  0  0  0  0
    7.4686   -1.4948   -1.4798 C   0  0  0  0  0
    8.1739   -2.8401   -1.5268 C   0  0  0  0  0
    7.0489    3.8814   -0.0263 N   0  0  0  0  0
    5.9275    4.6881   -0.0004 C   0  0  0  0  0
    4.8320    3.9393    0.0489 N   0  0  0  0  0
    5.9805    6.1523    0.0089 C   0  0  0  0  0
    7.0756    6.8606   -0.5087 C   0  0  0  0  0
    7.1010    8.2581   -0.4735 C   0  0  0  0  0
    6.0334    8.9629    0.0779 C   0  0  0  0  0
    4.9353    8.2733    0.5862 C   0  0  0  0  0
    4.9078    6.8771    0.5468 C   0  0  0  0  0
    0.5892    1.6476   -2.4180 H   0  0  0  0  0
    0.6095    2.5579   -0.8978 H   0  0  0  0  0
    0.5418    0.7847   -0.8714 H   0  0  0  0  0
    2.8828    2.4484   -1.9459 H   0  0  0  0  0
    2.8139    0.6907   -1.9229 H   0  0  0  0  0
    2.6421    0.7310    0.5863 H   0  0  0  0  0
    2.7257    2.4883    0.5762 H   0  0  0  0  0
    6.5874   -1.7982    0.4745 H   0  0  0  0  0
    8.1509   -0.9909    0.5100 H   0  0  0  0  0
    8.0834   -0.7480   -1.9961 H   0  0  0  0  0
    6.5239   -1.5604   -2.0322 H   0  0  0  0  0
    9.1376   -2.7959   -1.0094 H   0  0  0  0  0
    8.3591   -3.1349   -2.5645 H   0  0  0  0  0
    7.5655   -3.6185   -1.0555 H   0  0  0  0  0
    8.0112    4.1902   -0.0335 H   0  0  0  0  0
    7.9157    6.3444   -0.9648 H   0  0  0  0  0
    7.9524    8.7969   -0.8822 H   0  0  0  0  0
    6.0538   10.0494    0.1054 H   0  0  0  0  0
    4.0978    8.8194    1.0127 H   0  0  0  0  0
    4.0425    6.3497    0.9454 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  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 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
M  END

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

>  <PubChem CID>
128784

>  <Formula>
C17H20N4O2

>  <Molecular Weight>
312.373000

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

>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=CC=C3

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H20N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)

>  <InChI Key>
CLIGSMOZKDCDRZ-UHFFFAOYSA-N

