
 CHEMBL3981215

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.9576   -0.0447    0.0263 C   0  0  0  0  0
    2.4783   -0.0269    0.0390 C   0  0  0  0  0
    3.0171    1.4024    0.0020 C   0  0  0  0  0
    4.5474    1.4328    0.0000 C   0  0  0  0  0
    5.0294    2.7940    0.0000 C   0  0  0  0  0
    5.4267    3.9159    0.0000 C   0  0  0  0  0
    5.9810    5.2301   -0.0067 C   0  0  0  0  0
    5.0855    6.2392   -0.0475 N   0  0  0  0  0
    5.7133    7.4280   -0.0354 C   0  0  0  0  0
    7.0797    7.6513    0.0177 C   0  0  0  0  0
    7.9057    6.5139    0.0613 C   0  0  0  0  0
    7.3273    5.2950    0.0609 N   0  0  0  0  0
    9.2916    6.5851    0.1321 N   0  0  0  0  0
    7.3543    9.0000    0.0350 N   0  0  0  0  0
    6.1741    9.5837   -0.0140 C   0  0  0  0  0
    5.1462    8.6742   -0.0387 N   0  0  0  0  0
    3.7376    8.9924   -0.1483 C   0  0  0  0  0
    2.7202    7.9970    0.4558 C   0  0  0  0  0
    1.5683    8.9365    0.7618 C   0  0  0  0  0
    2.3389   10.1326    1.3341 C   0  0  0  0  0
    3.4974   10.2858    0.4807 O   0  0  0  0  0
    1.5657   11.4448    1.3931 C   0  0  0  0  0
    1.0862   11.8067    0.0972 O   0  0  0  0  0
    0.8869    9.2241   -0.4621 O   0  0  0  0  0
    3.1466    7.4017    1.6878 O   0  0  0  0  0
    0.5892   -1.0742    0.0696 H   0  0  0  0  0
    0.5681    0.4174   -0.8865 H   0  0  0  0  0
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    2.8365   -0.5361    0.9412 H   0  0  0  0  0
    2.6362    1.9581    0.8692 H   0  0  0  0  0
    2.6362    1.9157   -0.8907 H   0  0  0  0  0
    4.9248    0.8996   -0.8803 H   0  0  0  0  0
    4.9273    0.9019    0.8806 H   0  0  0  0  0
    9.6964    5.7482    0.5288 H   0  0  0  0  0
    9.6320    7.4782    0.4738 H   0  0  0  0  0
    6.0032   10.6536   -0.0324 H   0  0  0  0  0
    3.5376    9.1327   -1.2180 H   0  0  0  0  0
    2.4549    7.2039   -0.2507 H   0  0  0  0  0
    0.8497    8.5360    1.4830 H   0  0  0  0  0
    2.7135    9.8993    2.3377 H   0  0  0  0  0
    2.2050   12.2590    1.7491 H   0  0  0  0  0
    0.7035   11.3554    2.0601 H   0  0  0  0  0
    1.8850   11.9749   -0.4414 H   0  0  0  0  0
    0.4888   10.1178   -0.3777 H   0  0  0  0  0
    3.7552    6.6766    1.4368 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
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  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  3  0  0  0
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  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3981215

>  <PubChem CID>
134157427

>  <Formula>
C16H21N5O4

>  <Molecular Weight>
347.375000

>  <IUPAC Name>
(2R,4S,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC#CC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O

>  <Isomeric SMILES>
CCCCC#CC1=NC2=C(C(=N1)N)N=CN2[C@H]3C([C@@H]([C@H](O3)CO)O)O

>  <InChI Std. ID>
InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13?,16-/m1/s1

>  <InChI Key>
AHJRSKVOELIMOX-SFSNNIAVSA-N

