
 1-Propylxanthine

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.4237    0.9295    1.0612 C   0  0  0  0  0
    2.9319    1.0985    1.1446 C   0  0  0  0  0
    3.5737    1.0841   -0.2442 C   0  0  0  0  0
    5.0196    1.2525   -0.1691 N   0  0  0  0  0
    5.8003    0.0970   -0.0126 C   0  0  0  0  0
    5.3551   -1.0433    0.0636 O   0  0  0  0  0
    7.1914    0.3774    0.0582 C   0  0  0  0  0
    7.7054    1.6333    0.0079 C   0  0  0  0  0
    6.8910    2.7104   -0.1108 N   0  0  0  0  0
    5.5265    2.5640   -0.1886 C   0  0  0  0  0
    4.8124    3.5643   -0.2670 O   0  0  0  0  0
    9.0559    1.6455    0.0981 N   0  0  0  0  0
    9.3795    0.3702    0.2055 C   0  0  0  0  0
    8.2726   -0.4431    0.1884 N   0  0  0  0  0
    0.9853    0.9344    2.0640 H   0  0  0  0  0
    1.1611   -0.0182    0.5802 H   0  0  0  0  0
    0.9693    1.7438    0.4878 H   0  0  0  0  0
    3.3523    0.2948    1.7606 H   0  0  0  0  0
    3.1628    2.0405    1.6558 H   0  0  0  0  0
    3.1462    1.8836   -0.8606 H   0  0  0  0  0
    3.3469    0.1369   -0.7479 H   0  0  0  0  0
    7.2973    3.6341   -0.1285 H   0  0  0  0  0
   10.3835   -0.0236    0.2989 H   0  0  0  0  0
    8.2564   -1.4527    0.2586 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 24  1  0  0  0
M  END

>  <Chemical Name>
1-Propylxanthine

>  <PubChem CID>
128525

>  <Formula>
C8H10N4O2

>  <Molecular Weight>
194.194000

>  <IUPAC Name>
1-propyl-3,7-dihydropurine-2,6-dione

>  <XlogP>
0.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C(=O)C2=C(NC1=O)N=CN2

>  <Isomeric SMILES>
CCCN1C(=O)C2=C(NC1=O)N=CN2

>  <InChI Std. ID>
InChI=1S/C8H10N4O2/c1-2-3-12-7(13)5-6(10-4-9-5)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,14)

>  <InChI Key>
IWBONKMODGBEOX-UHFFFAOYSA-N

