
 1-methyl-3-ethylxanthine

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1638   -0.3399    1.4721 C   0  0  0  0  0
    2.3901    0.1234    0.0411 C   0  0  0  0  0
    2.9475    1.4699   -0.0139 N   0  0  0  0  0
    2.1267    2.5723   -0.0360 C   0  0  0  0  0
    2.6319    3.8338   -0.0382 C   0  0  0  0  0
    4.0172    4.1265   -0.0209 C   0  0  0  0  0
    4.4485    5.2751   -0.0010 O   0  0  0  0  0
    4.8125    2.9768   -0.0178 N   0  0  0  0  0
    4.3344    1.6516    0.0346 C   0  0  0  0  0
    5.1056    0.6913    0.1255 O   0  0  0  0  0
    6.2460    3.1870    0.0183 C   0  0  0  0  0
    1.5487    4.6620   -0.0508 N   0  0  0  0  0
    0.4397    3.8559   -0.0547 C   0  0  0  0  0
    0.7645    2.5781   -0.0446 N   0  0  0  0  0
    1.7538   -1.3545    1.4827 H   0  0  0  0  0
    1.4610    0.3185    1.9929 H   0  0  0  0  0
    3.1006   -0.3432    2.0387 H   0  0  0  0  0
    1.4495    0.0956   -0.5213 H   0  0  0  0  0
    3.0773   -0.5698   -0.4578 H   0  0  0  0  0
    6.8064    2.2797   -0.2222 H   0  0  0  0  0
    6.5206    3.5209    1.0245 H   0  0  0  0  0
    6.5254    3.9701   -0.6945 H   0  0  0  0  0
    1.5674    5.6740   -0.0533 H   0  0  0  0  0
   -0.5665    4.2548   -0.0635 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  9  1  0  0  0
  3  4  1  0  0  0
  4 14  1  0  0  0
  4  5  2  0  0  0
  5 12  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 20  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
M  END

>  <Chemical Name>
1-methyl-3-ethylxanthine

>  <PubChem CID>
15931309

>  <Formula>
C8H10N4O2

>  <Molecular Weight>
194.194000

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

>  <XlogP>
0.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

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

>  <InChI Key>
JUZUUEGSTBASHX-UHFFFAOYSA-N

