
 1,3-Diethylxanthine

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.9489   -0.1494   -1.2509 C   0  0  0  0  0
    2.2328    0.3944    0.1410 C   0  0  0  0  0
    2.8244    1.7263    0.0968 N   0  0  0  0  0
    2.0320    2.8487    0.0638 C   0  0  0  0  0
    2.5683    4.0944   -0.0218 C   0  0  0  0  0
    3.9595    4.3508   -0.0820 C   0  0  0  0  0
    4.4137    5.4857   -0.1848 O   0  0  0  0  0
    4.7282    3.1836   -0.0201 N   0  0  0  0  0
    4.2139    1.8693    0.0188 C   0  0  0  0  0
    4.9613    0.8871   -0.0181 O   0  0  0  0  0
    6.1768    3.3352   -0.0842 C   0  0  0  0  0
    6.6896    3.2811   -1.5163 C   0  0  0  0  0
    1.5059    4.9494   -0.0375 N   0  0  0  0  0
    0.3778    4.1743    0.0386 C   0  0  0  0  0
    0.6708    2.8900    0.0991 N   0  0  0  0  0
    1.5113   -1.1503   -1.1854 H   0  0  0  0  0
    2.8668   -0.2148   -1.8439 H   0  0  0  0  0
    1.2476    0.4953   -1.7907 H   0  0  0  0  0
    2.9176   -0.2859    0.6603 H   0  0  0  0  0
    1.3105    0.4264    0.7325 H   0  0  0  0  0
    6.6547    2.5451    0.5060 H   0  0  0  0  0
    6.4674    4.2902    0.3685 H   0  0  0  0  0
    6.4509    2.3215   -1.9859 H   0  0  0  0  0
    7.7763    3.4088   -1.5348 H   0  0  0  0  0
    6.2410    4.0718   -2.1261 H   0  0  0  0  0
    1.5499    5.9596   -0.0949 H   0  0  0  0  0
   -0.6180    4.5987    0.0454 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  4 15  1  0  0  0
  4  5  2  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
M  END

>  <Chemical Name>
1,3-Diethylxanthine

>  <PubChem CID>
101420

>  <Formula>
C9H12N4O2

>  <Molecular Weight>
208.221000

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

>  <XlogP>
0.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1C2=C(C(=O)N(C1=O)CC)NC=N2

>  <Isomeric SMILES>
CCN1C2=C(C(=O)N(C1=O)CC)NC=N2

>  <InChI Std. ID>
InChI=1S/C9H12N4O2/c1-3-12-7-6(10-5-11-7)8(14)13(4-2)9(12)15/h5H,3-4H2,1-2H3,(H,10,11)

>  <InChI Key>
GIMNFISWKTZFKJ-UHFFFAOYSA-N

