
 1,3-Dipropyl-8-p-sulfophenylxanthine

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.9977    1.6464    1.4699 C   0  0  0  0  0
    2.5160    1.5768    1.4558 C   0  0  0  0  0
    3.0603    1.5643    0.0275 C   0  0  0  0  0
    4.5172    1.4886    0.0031 N   0  0  0  0  0
    5.2837    2.6289    0.0191 C   0  0  0  0  0
    6.6379    2.5719   -0.0109 C   0  0  0  0  0
    7.3777    1.3661   -0.0399 C   0  0  0  0  0
    8.6031    1.3504   -0.0938 O   0  0  0  0  0
    6.5618    0.2309   -0.0078 N   0  0  0  0  0
    5.1499    0.2399   -0.0068 C   0  0  0  0  0
    4.5011   -0.8104   -0.0182 O   0  0  0  0  0
    7.2287   -1.0657   -0.0612 C   0  0  0  0  0
    7.4840   -1.5008   -1.5063 C   0  0  0  0  0
    8.1700   -2.8552   -1.5693 C   0  0  0  0  0
    7.0569    3.8677   -0.0135 N   0  0  0  0  0
    5.9313    4.6687    0.0202 C   0  0  0  0  0
    4.8396    3.9148    0.0575 N   0  0  0  0  0
    5.9691    6.1333    0.0440 C   0  0  0  0  0
    7.0620    6.8584   -0.4567 C   0  0  0  0  0
    7.0702    8.2564   -0.4130 C   0  0  0  0  0
    5.9817    8.9373    0.1375 C   0  0  0  0  0
    4.8763    8.2363    0.6213 C   0  0  0  0  0
    4.8756    6.8393    0.5717 C   0  0  0  0  0
    5.9934   10.7103    0.1703 S   0  0  0  0  0
    6.7908   11.1796   -0.9407 O   0  0  0  0  0
    4.6404   11.1778    0.3820 O   0  0  0  0  0
    6.7868   11.0663    1.5287 O   0  0  0  0  0
    0.6277    1.6577    2.4999 H   0  0  0  0  0
    0.5608    0.7809    0.9615 H   0  0  0  0  0
    0.6422    2.5537    0.9711 H   0  0  0  0  0
    2.8429    0.6770    1.9902 H   0  0  0  0  0
    2.9224    2.4348    2.0044 H   0  0  0  0  0
    2.7383    2.4600   -0.5176 H   0  0  0  0  0
    2.6503    0.7039   -0.5150 H   0  0  0  0  0
    6.6189   -1.8170    0.4538 H   0  0  0  0  0
    8.1801   -1.0044    0.4809 H   0  0  0  0  0
    8.1076   -0.7573   -2.0168 H   0  0  0  0  0
    6.5372   -1.5481   -2.0571 H   0  0  0  0  0
    9.1304   -2.8338   -1.0444 H   0  0  0  0  0
    8.3581   -3.1361   -2.6103 H   0  0  0  0  0
    7.5462   -3.6316   -1.1152 H   0  0  0  0  0
    8.0186    4.1787   -0.0180 H   0  0  0  0  0
    7.9122    6.3546   -0.9098 H   0  0  0  0  0
    7.9204    8.8044   -0.8154 H   0  0  0  0  0
    4.0155    8.7580    1.0335 H   0  0  0  0  0
    4.0115    6.2933    0.9501 H   0  0  0  0  0
    6.2661   11.7487    2.0027 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
1,3-Dipropyl-8-p-sulfophenylxanthine

>  <PubChem CID>
1330

>  <Formula>
C17H20N4O5S

>  <Molecular Weight>
392.430000

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

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C17H20N4O5S/c1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26)

>  <InChI Key>
IWALGNIFYOBRKC-UHFFFAOYSA-N

