
 1-Methylxanthine

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.0197    0.0142   -0.0081 C   0  0  0  0  0
    2.4679   -0.0075    0.0012 N   0  0  0  0  0
    3.0746   -1.2722    0.0039 C   0  0  0  0  0
    2.4644   -2.3369   -0.0012 O   0  0  0  0  0
    4.4935   -1.2031    0.0130 C   0  0  0  0  0
    5.1846   -0.0336    0.0172 C   0  0  0  0  0
    4.5336    1.1555    0.0124 N   0  0  0  0  0
    3.1598    1.2142    0.0036 C   0  0  0  0  0
    2.6021    2.3125   -0.0020 O   0  0  0  0  0
    6.5248   -0.2232    0.0256 N   0  0  0  0  0
    6.6604   -1.5357    0.0267 C   0  0  0  0  0
    5.4463   -2.1783    0.0192 N   0  0  0  0  0
    0.6142    1.0287    0.0020 H   0  0  0  0  0
    0.6509   -0.5265    0.8697 H   0  0  0  0  0
    0.6640   -0.5039   -0.9047 H   0  0  0  0  0
    5.0709    2.0099    0.0147 H   0  0  0  0  0
    7.5994   -2.0765    0.0329 H   0  0  0  0  0
    5.2848   -3.1772    0.0182 H   0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 18  1  0  0  0
M  END

>  <Chemical Name>
1-Methylxanthine

>  <PubChem CID>
80220

>  <Formula>
C6H6N4O2

>  <Molecular Weight>
166.140000

>  <IUPAC Name>
1-methyl-3,7-dihydropurine-2,6-dione

>  <XlogP>
-0.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C(=O)C2=C(NC1=O)N=CN2

>  <Isomeric SMILES>
CN1C(=O)C2=C(NC1=O)N=CN2

>  <InChI Std. ID>
InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)

>  <InChI Key>
MVOYJPOZRLFTCP-UHFFFAOYSA-N

