
 CHEMBL608591

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.3525    1.9717    4.5586 C   0  0  0  0  0
    3.6978    1.5658    3.9437 C   0  0  0  0  0
    4.4221    0.5351    4.8258 C   0  0  0  0  0
    3.7886   -0.8525    4.7706 C   0  0  0  0  0
    3.6635   -1.3567    3.3379 C   0  0  0  0  0
    2.9176   -0.3639    2.4476 C   0  0  0  0  0
    3.5127    1.0511    2.4967 C   0  0  0  0  0
    4.7690    1.0888    1.7542 N   0  0  0  0  0
    5.2839    2.2550    1.2261 C   0  0  0  0  0
    4.7130    3.3418    1.2677 O   0  0  0  0  0
    6.6213    2.0515    0.5154 C   0  0  0  0  0
    7.4125    3.3509    0.3616 C   0  0  0  0  0
    8.8096    2.8047    0.1342 C   0  0  0  0  0
    8.8226    1.6298    1.1305 C   0  0  0  0  0
    7.4684    1.1118    1.2029 O   0  0  0  0  0
    9.7360    0.5557    0.8009 N   0  0  0  0  0
    9.4378   -0.7699    0.6272 C   0  0  0  0  0
   10.5097   -1.4881    0.3600 N   0  0  0  0  0
   11.5502   -0.5834    0.3673 C   0  0  0  0  0
   11.0859    0.6962    0.6253 C   0  0  0  0  0
   11.8053    1.8292    0.6733 N   0  0  0  0  0
   13.1115    1.5756    0.4473 C   0  0  0  0  0
   13.7025    0.3901    0.1812 N   0  0  0  0  0
   12.9309   -0.7208    0.1493 C   0  0  0  0  0
   13.5415   -1.9387   -0.1207 N   0  0  0  0  0
    8.9152    2.3856   -1.2328 O   0  0  0  0  0
    7.4245    4.1365    1.5580 O   0  0  0  0  0
    1.8810    2.7605    3.9626 H   0  0  0  0  0
    2.4935    2.3632    5.5717 H   0  0  0  0  0
    1.6510    1.1345    4.6180 H   0  0  0  0  0
    4.3165    2.4729    3.9268 H   0  0  0  0  0
    4.4495    0.8819    5.8658 H   0  0  0  0  0
    5.4673    0.4586    4.4996 H   0  0  0  0  0
    4.3958   -1.5547    5.3536 H   0  0  0  0  0
    2.7986   -0.8316    5.2409 H   0  0  0  0  0
    4.6636   -1.5446    2.9293 H   0  0  0  0  0
    3.1382   -2.3186    3.3326 H   0  0  0  0  0
    2.9171   -0.7370    1.4160 H   0  0  0  0  0
    1.8683   -0.3265    2.7645 H   0  0  0  0  0
    2.8286    1.7269    1.9673 H   0  0  0  0  0
    5.4359    0.3320    1.8758 H   0  0  0  0  0
    6.4054    1.6206   -0.4705 H   0  0  0  0  0
    7.0411    3.9670   -0.4637 H   0  0  0  0  0
    9.5971    3.5358    0.3429 H   0  0  0  0  0
    9.0791    1.9733    2.1406 H   0  0  0  0  0
    8.4302   -1.1586    0.7070 H   0  0  0  0  0
   13.7760    2.4349    0.4774 H   0  0  0  0  0
   14.4216   -1.8270   -0.6057 H   0  0  0  0  0
   12.8987   -2.6439   -0.4644 H   0  0  0  0  0
    9.8645    2.2391   -1.4106 H   0  0  0  0  0
    6.5045    4.4524    1.6903 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  7  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
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 13 14  1  0  0  0
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 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL608591

>  <PubChem CID>
46875331

>  <Formula>
C17H24N6O4

>  <Molecular Weight>
376.417000

>  <IUPAC Name>
(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-(2-methylcyclohexyl)oxolane-2-carboxamide

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1CCCCC1NC(=O)C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O

>  <Isomeric SMILES>
CC1CCCCC1NC(=O)[C@@H]2[C@H]([C@H](C(O2)N3C=NC4=C3N=CN=C4N)O)O

>  <InChI Std. ID>
InChI=1S/C17H24N6O4/c1-8-4-2-3-5-9(8)22-16(26)13-11(24)12(25)17(27-13)23-7-21-10-14(18)19-6-20-15(10)23/h6-9,11-13,17,24-25H,2-5H2,1H3,(H,22,26)(H2,18,19,20)/t8?,9?,11-,12+,13-,17?/m0/s1

>  <InChI Key>
BJLZRUNZDQTURJ-AXBRFSAVSA-N

