
 ETOFYLLINE

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.4961   -0.2005   -0.0391 C   0  0  0  0  0
    1.8697    0.2649    0.0266 N   0  0  0  0  0
    2.9026   -0.6412    0.0434 C   0  0  0  0  0
    4.2059   -0.2463    0.0529 C   0  0  0  0  0
    4.6000    1.1193    0.0513 C   0  0  0  0  0
    5.7724    1.4745   -0.0177 O   0  0  0  0  0
    3.5146    2.0008    0.1117 N   0  0  0  0  0
    2.1566    1.6310    0.0377 C   0  0  0  0  0
    1.2644    2.4817   -0.0251 O   0  0  0  0  0
    3.8283    3.4160    0.1321 C   0  0  0  0  0
    4.9265   -1.4077    0.0429 N   0  0  0  0  0
    4.0221   -2.4394    0.0435 C   0  0  0  0  0
    2.7810   -1.9972    0.0291 N   0  0  0  0  0
    6.3698   -1.5547    0.0274 C   0  0  0  0  0
    6.9324   -1.5158   -1.3891 C   0  0  0  0  0
    6.6275   -2.7227   -2.0861 O   0  0  0  0  0
   -0.2175    0.6258    0.0169 H   0  0  0  0  0
    0.3058   -0.8826    0.7956 H   0  0  0  0  0
    0.3462   -0.7286   -0.9863 H   0  0  0  0  0
    2.9954    4.0125    0.5140 H   0  0  0  0  0
    4.0561    3.7327   -0.8906 H   0  0  0  0  0
    4.7059    3.6016    0.7598 H   0  0  0  0  0
    4.3217   -3.4807    0.0445 H   0  0  0  0  0
    6.6023   -2.5102    0.5114 H   0  0  0  0  0
    6.7936   -0.7546    0.6415 H   0  0  0  0  0
    8.0231   -1.4382   -1.3466 H   0  0  0  0  0
    6.5536   -0.6677   -1.9694 H   0  0  0  0  0
    5.7233   -2.6409   -2.4408 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  8  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 23  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
M  END

>  <Chemical Name>
ETOFYLLINE

>  <PubChem CID>
1892

>  <Formula>
C9H12N4O3

>  <Molecular Weight>
224.220000

>  <IUPAC Name>
7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione

>  <XlogP>
-1.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO

>  <InChI Std. ID>
InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3

>  <InChI Key>
NWPRCRWQMGIBOT-UHFFFAOYSA-N

