
 7-(2-Chloroethyl)theophylline

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.6192    0.0227    0.2169 C   0  0  0  0  0
    2.0508    0.2416    0.1085 N   0  0  0  0  0
    2.9111   -0.8302    0.1120 C   0  0  0  0  0
    4.2562   -0.6745   -0.0276 C   0  0  0  0  0
    4.8740    0.5958   -0.1818 C   0  0  0  0  0
    6.0804    0.7299   -0.3637 O   0  0  0  0  0
    3.9659    1.6570   -0.1194 N   0  0  0  0  0
    2.5655    1.5324   -0.0227 C   0  0  0  0  0
    1.8288    2.5226   -0.0582 O   0  0  0  0  0
    4.5266    2.9888   -0.2469 C   0  0  0  0  0
    4.7649   -1.9422    0.0081 N   0  0  0  0  0
    3.7021   -2.7934    0.1753 C   0  0  0  0  0
    2.5604   -2.1393    0.2388 N   0  0  0  0  0
    6.1581   -2.3324   -0.0719 C   0  0  0  0  0
    6.6744   -2.4353   -1.5009 C   0  0  0  0  0
    6.0351   -3.8854   -2.3205 Cl  0  0  0  0  0
    0.0623    0.9641    0.2278 H   0  0  0  0  0
    0.4082   -0.5180    1.1450 H   0  0  0  0  0
    0.2848   -0.5712   -0.6388 H   0  0  0  0  0
    3.8042    3.7740   -0.0106 H   0  0  0  0  0
    4.8764    3.1220   -1.2759 H   0  0  0  0  0
    5.3852    3.0902    0.4254 H   0  0  0  0  0
    3.8161   -3.8698    0.2389 H   0  0  0  0  0
    6.2751   -3.2814    0.4650 H   0  0  0  0  0
    6.7358   -1.5859    0.4844 H   0  0  0  0  0
    7.7643   -2.5281   -1.5020 H   0  0  0  0  0
    6.3981   -1.5660   -2.1043 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  1  0  0  0
 15 26  1  0  0  0
 15 27  1  0  0  0
M  END

>  <Chemical Name>
7-(2-Chloroethyl)theophylline

>  <PubChem CID>
1882

>  <Formula>
C9H11ClN4O2

>  <Molecular Weight>
242.663000

>  <IUPAC Name>
7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione

>  <XlogP>
0.100

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3

>  <InChI Key>
QCIARNIKNKKHFH-UHFFFAOYSA-N

