
 7-Allyltheophylline

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.4400   -0.1210   -0.1090 C   0  0  0  0  0
    1.8448    0.2371   -0.0294 N   0  0  0  0  0
    2.8054   -0.7452   -0.0411 C   0  0  0  0  0
    4.1342   -0.4555    0.0443 C   0  0  0  0  0
    4.6289    0.8717    0.1555 C   0  0  0  0  0
    5.8234    1.1379    0.2573 O   0  0  0  0  0
    3.6151    1.8371    0.1417 N   0  0  0  0  0
    2.2329    1.5748    0.0688 C   0  0  0  0  0
    1.4027    2.4877    0.0930 O   0  0  0  0  0
    4.0497    3.2170    0.2423 C   0  0  0  0  0
    4.7625   -1.6690    0.0039 N   0  0  0  0  0
    3.7806   -2.6230   -0.0982 C   0  0  0  0  0
    2.5785   -2.0847   -0.1318 N   0  0  0  0  0
    6.1903   -1.9373    0.0307 C   0  0  0  0  0
    6.6898   -2.1267    1.4327 C   0  0  0  0  0
    7.2392   -3.2568    1.8983 C   0  0  0  0  0
   -0.2071    0.7599   -0.1082 H   0  0  0  0  0
    0.1822   -0.7445    0.7530 H   0  0  0  0  0
    0.2650   -0.6815   -1.0328 H   0  0  0  0  0
    3.2255    3.9299    0.1644 H   0  0  0  0  0
    4.7710    3.4239   -0.5554 H   0  0  0  0  0
    4.5524    3.3580    1.2048 H   0  0  0  0  0
    3.9980   -3.6830   -0.1420 H   0  0  0  0  0
    6.7097   -1.1060   -0.4548 H   0  0  0  0  0
    6.3646   -2.8276   -0.5852 H   0  0  0  0  0
    6.6060   -1.2683    2.0976 H   0  0  0  0  0
    7.3587   -4.1394    1.2773 H   0  0  0  0  0
    7.5872   -3.3206    2.9257 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  2  0  0  0
 15 26  1  0  0  0
 16 27  1  0  0  0
 16 28  1  0  0  0
M  END

>  <Chemical Name>
7-Allyltheophylline

>  <PubChem CID>
101446

>  <Formula>
C10H12N4O2

>  <Molecular Weight>
220.232000

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

>  <XlogP>
0.300

>  <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/C10H12N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h4,6H,1,5H2,2-3H3

>  <InChI Key>
ZGIBYCLLIMGXEZ-UHFFFAOYSA-N

