
 CHEMBL609240

 59 61  0  0  0  0  0  0  0  0999 V2000
    3.4690    0.6292    3.7328 C   0  0  0  0  0
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    8.0844    4.5064    0.0689 N   0  0  0  0  0
    8.4946    3.1960    0.1400 C   0  0  0  0  0
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    9.6063    6.1524   -1.0987 C   0  0  0  0  0
    9.9631    7.5724   -0.6806 C   0  0  0  0  0
    8.7064    7.9443    0.1044 C   0  0  0  0  0
    8.2915    6.7608    0.8172 O   0  0  0  0  0
    8.8619    9.1561    1.0164 C   0  0  0  0  0
    9.8892    9.8263    1.0674 O   0  0  0  0  0
    7.7080    9.4457    1.7150 N   0  0  0  0  0
    7.6268   10.5567    2.6251 C   0  0  0  0  0
   11.1329    7.5244    0.1409 O   0  0  0  0  0
    8.7009    6.1765   -2.2126 O   0  0  0  0  0
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    4.4010    0.7419    4.2955 H   0  0  0  0  0
    3.2674   -0.4391    3.6088 H   0  0  0  0  0
    3.7147    2.3977    2.5542 H   0  0  0  0  0
    2.6020    1.2122    1.8613 H   0  0  0  0  0
    4.5682   -0.3303    1.4545 H   0  0  0  0  0
    5.6524    0.9344    2.0303 H   0  0  0  0  0
    3.7580    1.1666   -0.3770 H   0  0  0  0  0
    5.4635    0.7742   -0.4895 H   0  0  0  0  0
    3.7803    6.9952    0.3733 H   0  0  0  0  0
    2.5835    5.7290    0.6252 H   0  0  0  0  0
    2.4279    5.3836   -1.8671 H   0  0  0  0  0
    3.6706    6.5966   -2.1124 H   0  0  0  0  0
    1.5580    7.6358   -2.5460 H   0  0  0  0  0
    2.1898    8.3355   -1.0591 H   0  0  0  0  0
    0.0698    6.1216   -1.2061 H   0  0  0  0  0
   -0.2464    7.8397   -0.9142 H   0  0  0  0  0
    0.6451    6.8973    0.2834 H   0  0  0  0  0
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    9.7608    5.3468    0.9170 H   0  0  0  0  0
   10.4755    5.5514   -1.3843 H   0  0  0  0  0
   10.1450    8.2490   -1.5226 H   0  0  0  0  0
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    6.9987    8.7200    1.7563 H   0  0  0  0  0
    8.1619   11.4187    2.2204 H   0  0  0  0  0
    8.0757   10.2618    3.5779 H   0  0  0  0  0
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   11.2560    8.4285    0.5055 H   0  0  0  0  0
    7.8072    6.4297   -1.9034 H   0  0  0  0  0
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  1 31  1  0  0  0
  1 32  1  0  0  0
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  3 37  1  0  0  0
  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL609240

>  <PubChem CID>
46876168

>  <Formula>
C19H29N5O6

>  <Molecular Weight>
423.470000

>  <IUPAC Name>
(2S,3S,4R)-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)C3[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-CDJKEZFESA-N

