
 Theophylline, 7-(2-propynyl)-

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.9188   -0.0766    0.0407 C   0  0  0  0  0
    2.3665    0.0309    0.0142 N   0  0  0  0  0
    3.1394   -1.1050    0.0027 C   0  0  0  0  0
    4.5004   -1.0500   -0.0122 C   0  0  0  0  0
    5.2240    0.1721   -0.0190 C   0  0  0  0  0
    6.4512    0.2265    0.0016 O   0  0  0  0  0
    4.3947    1.2993   -0.0352 N   0  0  0  0  0
    2.9864    1.2823    0.0023 C   0  0  0  0  0
    2.3309    2.3277    0.0280 O   0  0  0  0  0
    5.0670    2.5841   -0.0460 C   0  0  0  0  0
    4.9064   -2.3555   -0.0221 N   0  0  0  0  0
    3.7704   -3.1261   -0.0096 C   0  0  0  0  0
    2.6798   -2.3869    0.0119 N   0  0  0  0  0
    6.2666   -2.8650   -0.0307 C   0  0  0  0  0
    6.7801   -3.0378   -1.3954 C   0  0  0  0  0
    7.2018   -3.1786   -2.5106 C   0  0  0  0  0
    0.4361    0.9041    0.0436 H   0  0  0  0  0
    0.6172   -0.6170    0.9435 H   0  0  0  0  0
    0.5852   -0.6267   -0.8450 H   0  0  0  0  0
    4.3775    3.4228   -0.1671 H   0  0  0  0  0
    5.7935    2.6046   -0.8651 H   0  0  0  0  0
    5.6095    2.7021    0.8978 H   0  0  0  0  0
    3.7965   -4.2089   -0.0195 H   0  0  0  0  0
    6.2565   -3.8248    0.4986 H   0  0  0  0  0
    6.8925   -2.1853    0.5545 H   0  0  0  0  0
    7.5762   -3.2966   -3.5023 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 23  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 14 25  1  0  0  0
 15 16  3  0  0  0
 16 26  1  0  0  0
M  END

>  <Chemical Name>
Theophylline, 7-(2-propynyl)-

>  <PubChem CID>
101422

>  <Formula>
C10H10N4O2

>  <Molecular Weight>
218.216000

>  <IUPAC Name>
1,3-dimethyl-7-prop-2-ynylpurine-2,6-dione

>  <XlogP>
-0.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC#C

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC#C

>  <InChI Std. ID>
InChI=1S/C10H10N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h1,6H,5H2,2-3H3

>  <InChI Key>
DKHAOCKWCMAXNV-UHFFFAOYSA-N

