
 1-Ethyl-3-methylxanthine

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.3807   -0.4391   -1.4145 C   0  0  0  0  0
    2.5421    0.0727    0.0100 C   0  0  0  0  0
    3.0498    1.4393    0.0380 N   0  0  0  0  0
    4.4393    1.6030    0.0444 C   0  0  0  0  0
    5.2548    0.6863    0.0336 O   0  0  0  0  0
    4.8299    2.9643    0.0567 C   0  0  0  0  0
    3.9527    4.0012    0.0368 C   0  0  0  0  0
    4.5939    5.2027    0.0497 N   0  0  0  0  0
    5.8749    4.8916    0.0778 C   0  0  0  0  0
    6.0685    3.5341    0.0816 N   0  0  0  0  0
    2.5955    3.7943   -0.0022 N   0  0  0  0  0
    2.1031    2.4864   -0.0240 C   0  0  0  0  0
    0.8936    2.2508   -0.0989 O   0  0  0  0  0
    1.6890    4.9266   -0.0511 C   0  0  0  0  0
    2.0009   -1.4654   -1.4085 H   0  0  0  0  0
    3.3373   -0.4313   -1.9470 H   0  0  0  0  0
    1.6790    0.1821   -1.9806 H   0  0  0  0  0
    3.2281   -0.5850    0.5560 H   0  0  0  0  0
    1.5772    0.0258    0.5273 H   0  0  0  0  0
    6.6983    5.5941    0.0950 H   0  0  0  0  0
    6.9540    3.0441    0.0984 H   0  0  0  0  0
    0.6421    4.6121   -0.0260 H   0  0  0  0  0
    1.8651    5.4833   -0.9770 H   0  0  0  0  0
    1.8778    5.5763    0.8094 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 12  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 14 22  1  0  0  0
 14 23  1  0  0  0
 14 24  1  0  0  0
M  END

>  <Chemical Name>
1-Ethyl-3-methylxanthine

>  <PubChem CID>
12905388

>  <Formula>
C8H10N4O2

>  <Molecular Weight>
194.194000

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

>  <XlogP>
0.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1C(=O)C2=C(N=CN2)N(C1=O)C

>  <Isomeric SMILES>
CCN1C(=O)C2=C(N=CN2)N(C1=O)C

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

>  <InChI Key>
KVSRUALMCYFLEP-UHFFFAOYSA-N

