
 7-(3-Chloropropyl)theophylline

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.8972   -0.0618    0.0072 C   0  0  0  0  0
    2.3448    0.0490    0.0115 N   0  0  0  0  0
    3.1194   -1.0855    0.0113 C   0  0  0  0  0
    4.4804   -1.0297    0.0047 C   0  0  0  0  0
    5.2026    0.1946   -0.0085 C   0  0  0  0  0
    6.4287    0.2482   -0.0441 O   0  0  0  0  0
    4.3716    1.3205    0.0133 N   0  0  0  0  0
    2.9627    1.3016    0.0154 C   0  0  0  0  0
    2.3043    2.3455    0.0185 O   0  0  0  0  0
    5.0417    2.6064    0.0213 C   0  0  0  0  0
    4.8856   -2.3350    0.0057 N   0  0  0  0  0
    3.7514   -3.1063    0.0135 C   0  0  0  0  0
    2.6606   -2.3676    0.0133 N   0  0  0  0  0
    6.2446   -2.8433    0.0102 C   0  0  0  0  0
    6.8074   -2.9711   -1.4043 C   0  0  0  0  0
    8.2503   -3.4577   -1.4266 C   0  0  0  0  0
    8.3974   -5.1128   -0.7917 Cl  0  0  0  0  0
    0.4117    0.9172    0.0159 H   0  0  0  0  0
    0.5778   -0.6182    0.8946 H   0  0  0  0  0
    0.5836   -0.5987   -0.8943 H   0  0  0  0  0
    4.3472    3.4497    0.0168 H   0  0  0  0  0
    5.6894    2.6762   -0.8584 H   0  0  0  0  0
    5.6701    2.6704    0.9163 H   0  0  0  0  0
    3.7788   -4.1888    0.0171 H   0  0  0  0  0
    6.2174   -3.8126    0.5203 H   0  0  0  0  0
    6.8544   -2.1739    0.6254 H   0  0  0  0  0
    6.7647   -1.9952   -1.9037 H   0  0  0  0  0
    6.1767   -3.6450   -1.9986 H   0  0  0  0  0
    8.8976   -2.8080   -0.8303 H   0  0  0  0  0
    8.6280   -3.4704   -2.4536 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  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 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 24  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
M  END

>  <Chemical Name>
7-(3-Chloropropyl)theophylline

>  <PubChem CID>
76011

>  <Formula>
C10H13ClN4O2

>  <Molecular Weight>
256.690000

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

>  <XlogP>
0.400

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C10H13ClN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3

>  <InChI Key>
MORVOYPJRATMRS-UHFFFAOYSA-N

