
 1,3-Dipropylxanthine

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.9533    1.5518    1.4135 C   0  0  0  0  0
    2.4726    1.5254    1.4038 C   0  0  0  0  0
    3.0239    1.4933   -0.0220 C   0  0  0  0  0
    4.4829    1.4626   -0.0335 N   0  0  0  0  0
    5.2113    2.6275   -0.0050 C   0  0  0  0  0
    6.5697    2.6156    0.0100 C   0  0  0  0  0
    7.3470    1.4320    0.0055 C   0  0  0  0  0
    8.5736    1.4528   -0.0117 O   0  0  0  0  0
    6.5659    0.2716    0.0180 N   0  0  0  0  0
    5.1549    0.2356   -0.0159 C   0  0  0  0  0
    4.5406   -0.8354   -0.0316 O   0  0  0  0  0
    7.2728   -1.0046   -0.0033 C   0  0  0  0  0
    7.5588   -1.4599   -1.4362 C   0  0  0  0  0
    8.2907   -2.7914   -1.4631 C   0  0  0  0  0
    6.9470    3.9259    0.0253 N   0  0  0  0  0
    5.7927    4.6657    0.0236 C   0  0  0  0  0
    4.7208    3.8983    0.0066 N   0  0  0  0  0
    0.5813    1.5807    2.4425 H   0  0  0  0  0
    0.5424    0.6606    0.9286 H   0  0  0  0  0
    0.5730    2.4348    0.8900 H   0  0  0  0  0
    2.8239    0.6492    1.9615 H   0  0  0  0  0
    2.8517    2.4080    1.9326 H   0  0  0  0  0
    2.6790    2.3649   -0.5916 H   0  0  0  0  0
    2.6436    0.6072   -0.5440 H   0  0  0  0  0
    6.6785   -1.7637    0.5185 H   0  0  0  0  0
    8.2149   -0.9062    0.5493 H   0  0  0  0  0
    8.1621   -0.7059   -1.9556 H   0  0  0  0  0
    6.6203   -1.5514   -1.9956 H   0  0  0  0  0
    9.2482   -2.7236   -0.9370 H   0  0  0  0  0
    8.4914   -3.0925   -2.4961 H   0  0  0  0  0
    7.6928   -3.5770   -0.9904 H   0  0  0  0  0
    7.8965    4.2763    0.0364 H   0  0  0  0  0
    5.7982    5.7480    0.0342 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  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 25  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
M  END

>  <Chemical Name>
1,3-Dipropylxanthine

>  <PubChem CID>
169317

>  <Formula>
C11H16N4O2

>  <Molecular Weight>
236.275000

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

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C11H16N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3,(H,12,13)

>  <InChI Key>
MJVIGUCNSRXAFO-UHFFFAOYSA-N

