
 SMR000009624

 49 50  0  0  0  0  0  0  0  0999 V2000
    5.6448   -1.9365    4.1593 C   0  0  0  0  0
    5.7855   -1.4600    2.7217 C   0  0  0  0  0
    6.1446    0.0232    2.6645 C   0  0  0  0  0
    6.2845    0.5186    1.2237 C   0  0  0  0  0
    6.6440    2.0027    1.2012 C   0  0  0  0  0
    6.7892    2.5366   -0.2224 C   0  0  0  0  0
    7.1358    3.9476   -0.2218 N   0  0  0  0  0
    8.4027    4.4598   -0.1030 C   0  0  0  0  0
    8.2383    5.8161   -0.0816 C   0  0  0  0  0
    6.9295    6.1741   -0.1697 N   0  0  0  0  0
    6.2862    5.0297   -0.2685 C   0  0  0  0  0
    4.5708    4.8864   -0.4400 S   0  0  0  0  0
    4.0500    5.2806    1.2601 C   0  0  0  0  0
    2.5379    5.0860    1.4737 C   0  0  0  0  0
    2.0810    3.6393    1.2544 C   0  0  0  0  0
    2.1618    5.5226    2.8935 C   0  0  0  0  0
    9.3111    6.6758    0.0356 N   0  0  0  0  0
   10.5905    6.1393    0.1341 C   0  0  0  0  0
   11.6140    6.8127    0.2510 O   0  0  0  0  0
   10.7001    4.7614    0.1045 N   0  0  0  0  0
    9.6796    3.8432    0.0019 C   0  0  0  0  0
    9.8844    2.6357    0.0152 O   0  0  0  0  0
    9.1070    8.1111    0.0596 C   0  0  0  0  0
    5.3889   -3.0001    4.1838 H   0  0  0  0  0
    4.8556   -1.3844    4.6795 H   0  0  0  0  0
    6.5803   -1.7988    4.7110 H   0  0  0  0  0
    4.8439   -1.6370    2.1892 H   0  0  0  0  0
    6.5600   -2.0512    2.2198 H   0  0  0  0  0
    7.0858    0.1925    3.2025 H   0  0  0  0  0
    5.3714    0.6072    3.1784 H   0  0  0  0  0
    5.3438    0.3574    0.6836 H   0  0  0  0  0
    7.0610   -0.0582    0.7066 H   0  0  0  0  0
    7.5786    2.1600    1.7540 H   0  0  0  0  0
    5.8716    2.5712    1.7330 H   0  0  0  0  0
    5.8642    2.4024   -0.7909 H   0  0  0  0  0
    7.5686    1.9989   -0.7720 H   0  0  0  0  0
    4.3234    6.3214    1.4676 H   0  0  0  0  0
    4.6079    4.6469    1.9591 H   0  0  0  0  0
    1.9914    5.7309    0.7736 H   0  0  0  0  0
    2.6394    2.9458    1.8927 H   0  0  0  0  0
    2.2125    3.3258    0.2145 H   0  0  0  0  0
    1.0164    3.5307    1.4885 H   0  0  0  0  0
    2.6597    4.8999    3.6450 H   0  0  0  0  0
    1.0810    5.4426    3.0512 H   0  0  0  0  0
    2.4482    6.5642    3.0711 H   0  0  0  0  0
   11.6341    4.3918    0.1849 H   0  0  0  0  0
   10.0554    8.6522    0.1130 H   0  0  0  0  0
    8.5047    8.3700    0.9357 H   0  0  0  0  0
    8.5812    8.4145   -0.8512 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  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8 21  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
M  END

>  <Chemical Name>
SMR000009624

>  <PubChem CID>
645186

>  <Formula>
C16H26N4O2S

>  <Molecular Weight>
338.470000

>  <IUPAC Name>
7-hexyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCN1C2=C(N=C1SCC(C)C)N(C(=O)NC2=O)C

>  <Isomeric SMILES>
CCCCCCN1C2=C(N=C1SCC(C)C)N(C(=O)NC2=O)C

>  <InChI Std. ID>
InChI=1S/C16H26N4O2S/c1-5-6-7-8-9-20-12-13(17-16(20)23-10-11(2)3)19(4)15(22)18-14(12)21/h11H,5-10H2,1-4H3,(H,18,21,22)

>  <InChI Key>
ACRRTNCMXDOPHR-UHFFFAOYSA-N

