
 8-Methyltheophylline

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.0968   -0.0367    0.0044 C   0  0  0  0  0
    2.5787   -0.0396    0.0032 C   0  0  0  0  0
    3.3703   -1.0987    0.0040 N   0  0  0  0  0
    4.6338   -0.5917    0.0032 C   0  0  0  0  0
    4.6285    0.7659    0.0019 C   0  0  0  0  0
    3.3140    1.1260    0.0015 N   0  0  0  0  0
    5.8033    1.5556    0.0013 C   0  0  0  0  0
    5.7755    2.7830   -0.0015 O   0  0  0  0  0
    6.9720    0.7869    0.0044 N   0  0  0  0  0
    7.0264   -0.6231    0.0044 C   0  0  0  0  0
    8.1039   -1.2252    0.0051 O   0  0  0  0  0
    5.8065   -1.3071    0.0035 N   0  0  0  0  0
    5.7713   -2.7581    0.0055 C   0  0  0  0  0
    8.2186    1.5267    0.0052 C   0  0  0  0  0
    0.7101   -1.0602   -0.0056 H   0  0  0  0  0
    0.7121    0.4821   -0.8789 H   0  0  0  0  0
    0.7141    0.4642    0.8987 H   0  0  0  0  0
    2.9534    2.0716    0.0006 H   0  0  0  0  0
    6.7750   -3.1909   -0.0046 H   0  0  0  0  0
    5.2329   -3.1041   -0.8826 H   0  0  0  0  0
    5.2520   -3.1012    0.9061 H   0  0  0  0  0
    9.0983    0.8792    0.0189 H   0  0  0  0  0
    8.2439    2.1780    0.8852 H   0  0  0  0  0
    8.2559    2.1575   -0.8891 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  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 18  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 19  1  0  0  0
 13 20  1  0  0  0
 13 21  1  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>
8-Methyltheophylline

>  <PubChem CID>
95030

>  <Formula>
C8H10N4O2

>  <Molecular Weight>
194.194000

>  <IUPAC Name>
1,3,8-trimethyl-7H-purine-2,6-dione

>  <XlogP>
0.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NC2=C(N1)C(=O)N(C(=O)N2C)C

>  <Isomeric SMILES>
CC1=NC2=C(N1)C(=O)N(C(=O)N2C)C

>  <InChI Std. ID>
InChI=1S/C8H10N4O2/c1-4-9-5-6(10-4)11(2)8(14)12(3)7(5)13/h1-3H3,(H,9,10)

>  <InChI Key>
WZBKGWBHAPBSBF-UHFFFAOYSA-N

