
 GSK-256073

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.8146    0.2112   -0.0243 C   0  0  0  0  0
    2.3282    0.0794    0.0249 C   0  0  0  0  0
    3.0126    1.4451   -0.0261 C   0  0  0  0  0
    4.5341    1.3034    0.0143 C   0  0  0  0  0
    5.2239    2.6682   -0.0278 C   0  0  0  0  0
    6.6758    2.5360   -0.0110 N   0  0  0  0  0
    7.3788    2.4842    1.1747 C   0  0  0  0  0
    8.7337    2.3121    1.1890 C   0  0  0  0  0
    9.5132    2.1707    0.0158 C   0  0  0  0  0
   10.7266    2.0084    0.0045 O   0  0  0  0  0
    8.7475    2.2290   -1.1260 N   0  0  0  0  0
    7.3738    2.3820   -1.2088 C   0  0  0  0  0
    6.8384    2.3707   -2.3172 O   0  0  0  0  0
    9.0858    2.3062    2.5071 N   0  0  0  0  0
    7.9243    2.4720    3.2018 C   0  0  0  0  0
    6.8664    2.5822    2.4335 N   0  0  0  0  0
    7.9829    2.5118    4.8947 Cl  0  0  0  0  0
    0.3468   -0.7774    0.0188 H   0  0  0  0  0
    0.4933    0.6987   -0.9503 H   0  0  0  0  0
    0.4440    0.7997    0.8210 H   0  0  0  0  0
    2.6628   -0.5369   -0.8177 H   0  0  0  0  0
    2.6137   -0.4455    0.9440 H   0  0  0  0  0
    2.6773    2.0565    0.8205 H   0  0  0  0  0
    2.7168    1.9710   -0.9421 H   0  0  0  0  0
    4.8703    0.6928   -0.8330 H   0  0  0  0  0
    4.8314    0.7675    0.9242 H   0  0  0  0  0
    4.9095    3.2894    0.8194 H   0  0  0  0  0
    4.9297    3.2018   -0.9397 H   0  0  0  0  0
    9.2308    2.1194   -2.0038 H   0  0  0  0  0
   10.0130    2.1983    2.8955 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  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7 16  1  0  0  0
  7  8  2  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
M  END

>  <Chemical Name>
GSK-256073

>  <PubChem CID>
46215799

>  <Formula>
C10H13ClN4O2

>  <Molecular Weight>
256.690000

>  <IUPAC Name>
8-chloro-3-pentyl-7H-purine-2,6-dione

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCN1C2=C(C(=O)NC1=O)NC(=N2)Cl

>  <Isomeric SMILES>
CCCCCN1C2=C(C(=O)NC1=O)NC(=N2)Cl

>  <InChI Std. ID>
InChI=1S/C10H13ClN4O2/c1-2-3-4-5-15-7-6(12-9(11)13-7)8(16)14-10(15)17/h2-5H2,1H3,(H,12,13)(H,14,16,17)

>  <InChI Key>
CGAMDQCXAAOFSR-UHFFFAOYSA-N

