
 7-propyltheophylline

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.0627    0.5834   -2.1627 C   0  0  0  0  0
    3.5585    0.7353   -1.9411 C   0  0  0  0  0
    3.9063    0.7050   -0.4556 C   0  0  0  0  0
    5.3317    0.8304   -0.2243 N   0  0  0  0  0
    5.9962    2.0050    0.0219 C   0  0  0  0  0
    7.2851    1.8057    0.2089 N   0  0  0  0  0
    7.4417    0.4593    0.0786 C   0  0  0  0  0
    6.2622   -0.1698   -0.1879 C   0  0  0  0  0
    6.1615   -1.5748   -0.3793 C   0  0  0  0  0
    5.1075   -2.1369   -0.6678 O   0  0  0  0  0
    7.3835   -2.2358   -0.2184 N   0  0  0  0  0
    8.6285   -1.6142    0.0084 C   0  0  0  0  0
    9.6721   -2.2723    0.0458 O   0  0  0  0  0
    8.6259   -0.2295    0.1800 N   0  0  0  0  0
    9.8631    0.4857    0.4353 C   0  0  0  0  0
    7.3927   -3.6745   -0.3986 C   0  0  0  0  0
    1.8312    0.6280   -3.2315 H   0  0  0  0  0
    1.5080    1.3829   -1.6613 H   0  0  0  0  0
    1.7057   -0.3771   -1.7776 H   0  0  0  0  0
    3.8957    1.6802   -2.3843 H   0  0  0  0  0
    4.0856   -0.0663   -2.4718 H   0  0  0  0  0
    3.5660   -0.2214    0.0187 H   0  0  0  0  0
    3.4158    1.5329    0.0705 H   0  0  0  0  0
    5.4975    2.9657    0.0509 H   0  0  0  0  0
   10.7152   -0.1928    0.5268 H   0  0  0  0  0
    9.7655    1.0497    1.3684 H   0  0  0  0  0
   10.0526    1.1760   -0.3928 H   0  0  0  0  0
    8.1187   -4.1435    0.2727 H   0  0  0  0  0
    7.6804   -3.8884   -1.4329 H   0  0  0  0  0
    6.4086   -4.1110   -0.2060 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7 14  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 25  1  0  0  0
 15 26  1  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
M  END

>  <Chemical Name>
7-propyltheophylline

>  <PubChem CID>
847168

>  <Formula>
C10H14N4O2

>  <Molecular Weight>
222.248000

>  <IUPAC Name>
1,3-dimethyl-7-propylpurine-2,6-dione

>  <XlogP>
0.400

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C=NC2=C1C(=O)N(C(=O)N2C)C

>  <Isomeric SMILES>
CCCN1C=NC2=C1C(=O)N(C(=O)N2C)C

>  <InChI Std. ID>
InChI=1S/C10H14N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h6H,4-5H2,1-3H3

>  <InChI Key>
HGFWMGARSDHJFP-UHFFFAOYSA-N

