
 CHEMBL138746

 59 61  0  0  0  0  0  0  0  0999 V2000
    5.1945   -1.6423   -0.8066 C   0  0  0  0  0
    4.2234   -0.7253   -1.5349 C   0  0  0  0  0
    4.6474    0.7446   -1.5214 C   0  0  0  0  0
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    2.8667    3.4879   -0.1523 O   0  0  0  0  0
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    3.4981    6.9352    1.0493 C   0  0  0  0  0
    2.3941    7.9930    1.0742 C   0  0  0  0  0
    2.4453    8.8312    2.3430 C   0  0  0  0  0
    8.1332    4.3947   -0.1292 N   0  0  0  0  0
    8.4873    3.0675   -0.0648 C   0  0  0  0  0
    7.4338    2.2780   -0.0705 N   0  0  0  0  0
    9.0732    5.4869    0.0286 C   0  0  0  0  0
    9.6595    6.0553   -1.2692 C   0  0  0  0  0
   10.1207    7.4181   -0.7752 C   0  0  0  0  0
    8.9471    7.8017    0.1301 C   0  0  0  0  0
    8.4598    6.5858    0.7409 O   0  0  0  0  0
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   10.2861    9.5802    1.0839 O   0  0  0  0  0
    8.3423    8.9646    2.1636 N   0  0  0  0  0
    8.4956    9.8628    3.2768 C   0  0  0  0  0
   11.3404    7.2421   -0.0457 O   0  0  0  0  0
    8.7045    6.2111   -2.3239 O   0  0  0  0  0
    4.8954   -2.6873   -0.9378 H   0  0  0  0  0
    5.2111   -1.4372    0.2678 H   0  0  0  0  0
    6.2110   -1.5292   -1.1967 H   0  0  0  0  0
    3.2241   -0.8299   -1.0974 H   0  0  0  0  0
    4.1493   -1.0558   -2.5780 H   0  0  0  0  0
    3.9548    1.3130   -2.1555 H   0  0  0  0  0
    5.6367    0.8424   -1.9861 H   0  0  0  0  0
    5.3588    0.8293    0.5406 H   0  0  0  0  0
    3.6686    1.2650    0.3327 H   0  0  0  0  0
    2.5098    5.7482   -0.4635 H   0  0  0  0  0
    3.7245    6.8502   -1.1024 H   0  0  0  0  0
    4.4710    7.4167    1.2048 H   0  0  0  0  0
    3.3576    6.2373    1.8841 H   0  0  0  0  0
    1.4141    7.5065    1.0048 H   0  0  0  0  0
    2.4903    8.6548    0.2057 H   0  0  0  0  0
    2.3297    8.2068    3.2340 H   0  0  0  0  0
    1.6395    9.5721    2.3402 H   0  0  0  0  0
    3.3968    9.3681    2.4198 H   0  0  0  0  0
    9.5167    2.7384    0.0066 H   0  0  0  0  0
    9.8775    5.1236    0.6824 H   0  0  0  0  0
   10.4763    5.4276   -1.6407 H   0  0  0  0  0
   10.2877    8.1449   -1.5755 H   0  0  0  0  0
    8.1324    8.2110   -0.4789 H   0  0  0  0  0
    7.6970    8.1842    2.2469 H   0  0  0  0  0
    8.9892   10.7856    2.9613 H   0  0  0  0  0
    9.0991    9.3680    4.0419 H   0  0  0  0  0
    7.5039   10.0871    3.6770 H   0  0  0  0  0
   11.5794    8.1239    0.3154 H   0  0  0  0  0
    7.8468    6.5142   -1.9515 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6 19  1  0  0  0
  6  7  2  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL138746

>  <PubChem CID>
11743031

>  <Formula>
C19H29N5O6

>  <Molecular Weight>
423.470000

>  <IUPAC Name>
(2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)C3C(C(C(O3)C(=O)NC)O)O

>  <Isomeric SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NC)O)O

>  <InChI Std. ID>
InChI=1S/C19H29N5O6/c1-4-6-8-22-15-11(17(28)23(19(22)29)9-7-5-2)24(10-21-15)18-13(26)12(25)14(30-18)16(27)20-3/h10,12-14,18,25-26H,4-9H2,1-3H3,(H,20,27)/t12-,13+,14-,18+/m0/s1

>  <InChI Key>
FOUQIXNUUYCGAU-MOROJQBDSA-N

