
 CHEMBL2113609

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.1298   -2.2913    4.4400 C   0  0  0  0  0
    2.3498   -1.2475    3.6447 C   0  0  0  0  0
    2.3118    0.1278    4.3162 C   0  0  0  0  0
    1.9883    1.0672    3.1526 C   0  0  0  0  0
    2.5305    0.4641    1.9528 O   0  0  0  0  0
    2.9894   -0.8709    2.2903 C   0  0  0  0  0
    2.6919   -1.7561    1.1834 N   0  0  0  0  0
    1.7760   -1.5646    0.1821 C   0  0  0  0  0
    1.8672   -2.4869   -0.7553 N   0  0  0  0  0
    2.8799   -3.3247   -0.3302 C   0  0  0  0  0
    3.3683   -2.9088    0.8989 C   0  0  0  0  0
    4.3252   -3.4905    1.6373 N   0  0  0  0  0
    4.7890   -4.5955    1.0278 C   0  0  0  0  0
    4.4227   -5.1044   -0.1650 N   0  0  0  0  0
    3.4822   -4.4640   -0.9070 C   0  0  0  0  0
    3.1761   -4.8806   -2.2031 N   0  0  0  0  0
    3.3559   -6.2827   -2.5845 C   0  0  0  0  0
    2.7023   -6.5063   -3.9653 C   0  0  0  0  0
    3.4650   -5.8266   -5.1080 C   0  0  0  0  0
    4.9427   -6.2071   -5.1250 C   0  0  0  0  0
    5.5973   -5.9827   -3.7681 C   0  0  0  0  0
    4.8320   -6.7119   -2.6673 C   0  0  0  0  0
    0.4912    1.2862    2.9212 C   0  0  0  0  0
    0.3144    2.2641    1.8931 O   0  0  0  0  0
    3.6021    0.4528    4.8485 O   0  0  0  0  0
    0.9912   -1.7008    3.5087 O   0  0  0  0  0
    4.1957   -2.0511    4.5071 H   0  0  0  0  0
    3.0289   -3.2869    3.9970 H   0  0  0  0  0
    2.7319   -2.3704    5.4583 H   0  0  0  0  0
    1.5803    0.1967    5.1280 H   0  0  0  0  0
    2.4873    2.0367    3.2645 H   0  0  0  0  0
    4.0818   -0.8009    2.3704 H   0  0  0  0  0
    1.0843   -0.7309    0.1765 H   0  0  0  0  0
    5.5615   -5.1458    1.5560 H   0  0  0  0  0
    2.3038   -4.4467   -2.5025 H   0  0  0  0  0
    2.8327   -6.9165   -1.8573 H   0  0  0  0  0
    1.6654   -6.1490   -3.9623 H   0  0  0  0  0
    2.6618   -7.5849   -4.1662 H   0  0  0  0  0
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    3.3722   -4.7378   -5.0167 H   0  0  0  0  0
    5.0435   -7.2633   -5.4046 H   0  0  0  0  0
    5.4689   -5.6248   -5.8898 H   0  0  0  0  0
    6.6317   -6.3439   -3.7952 H   0  0  0  0  0
    5.6419   -4.9094   -3.5477 H   0  0  0  0  0
    4.8679   -7.7906   -2.8713 H   0  0  0  0  0
    5.3603   -6.5807   -1.7209 H   0  0  0  0  0
    0.0007    1.6575    3.8252 H   0  0  0  0  0
   -0.0168    0.3796    2.5830 H   0  0  0  0  0
    0.8938    1.9921    1.1556 H   0  0  0  0  0
    3.5396    1.3292    5.2701 H   0  0  0  0  0
    1.0084   -2.6287    3.2068 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 25  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2113609

>  <PubChem CID>
10338742

>  <Formula>
C17H25N5O4

>  <Molecular Weight>
363.418000

>  <IUPAC Name>
(2R,3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1(C(C(OC1N2C=NC3=C2N=CN=C3NC4CCCCC4)CO)O)O

>  <Isomeric SMILES>
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3NC4CCCCC4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C17H25N5O4/c1-17(25)13(24)11(7-23)26-16(17)22-9-20-12-14(18-8-19-15(12)22)21-10-5-3-2-4-6-10/h8-11,13,16,23-25H,2-7H2,1H3,(H,18,19,21)/t11-,13-,16-,17-/m1/s1

>  <InChI Key>
AACDCSBTWQKCLH-MCPWVCTESA-N

