
 8-(p-Sulfophenyl)theophylline

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.1935    0.8853    0.0889 C   0  0  0  0  0
    2.5585    0.3931    0.0563 N   0  0  0  0  0
    3.6104    1.2771    0.0389 C   0  0  0  0  0
    4.8952    0.8476    0.0027 C   0  0  0  0  0
    5.2710   -0.5161   -0.0193 C   0  0  0  0  0
    6.4431   -0.8761   -0.0638 O   0  0  0  0  0
    4.1721   -1.3795    0.0126 N   0  0  0  0  0
    2.8185   -0.9824    0.0360 C   0  0  0  0  0
    1.9050   -1.8120    0.0365 O   0  0  0  0  0
    4.4772   -2.7968   -0.0066 C   0  0  0  0  0
    5.6560    1.9767   -0.0057 N   0  0  0  0  0
    4.7986    3.0610    0.0308 C   0  0  0  0  0
    3.5395    2.6364    0.0524 N   0  0  0  0  0
    5.2353    4.4642    0.0443 C   0  0  0  0  0
    4.2664    5.4831    0.0491 C   0  0  0  0  0
    4.6337    6.8323    0.0683 C   0  0  0  0  0
    5.9862    7.1705    0.0888 C   0  0  0  0  0
    6.9685    6.1792    0.0753 C   0  0  0  0  0
    6.5913    4.8320    0.0566 C   0  0  0  0  0
    6.4731    8.8724    0.0889 S   0  0  0  0  0
    6.4364    9.3383    1.4554 O   0  0  0  0  0
    7.6569    8.9976   -0.7341 O   0  0  0  0  0
    5.3158    9.6417   -0.7310 O   0  0  0  0  0
    0.4660    0.0700    0.1211 H   0  0  0  0  0
    1.0087    1.4834   -0.8091 H   0  0  0  0  0
    1.0587    1.5080    0.9789 H   0  0  0  0  0
    3.5896   -3.4239    0.1028 H   0  0  0  0  0
    5.1737   -3.0250    0.8071 H   0  0  0  0  0
    4.9687   -3.0360   -0.9555 H   0  0  0  0  0
    6.6654    2.0022   -0.0312 H   0  0  0  0  0
    3.2078    5.2230    0.0407 H   0  0  0  0  0
    3.8638    7.6004    0.0767 H   0  0  0  0  0
    8.0240    6.4453    0.0833 H   0  0  0  0  0
    7.3822    4.0876    0.0551 H   0  0  0  0  0
    5.7583   10.2101   -1.3965 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  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 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 33  1  0  0  0
 19 34  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 35  1  0  0  0
M  END

>  <Chemical Name>
8-(p-Sulfophenyl)theophylline

>  <PubChem CID>
1908

>  <Formula>
C13H12N4O5S

>  <Molecular Weight>
336.322000

>  <IUPAC Name>
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)

>  <InChI Key>
LXJSJIXZOAMHTG-UHFFFAOYSA-N

