
 2-Hexynyladenosine

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.9764   -0.0236    0.4569 C   0  0  0  0  0
    2.4786   -0.0171    0.2169 C   0  0  0  0  0
    3.0353    1.4050    0.2405 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
    5.9102    5.2591    0.0009 C   0  0  0  0  0
    4.9608    6.2211    0.0146 N   0  0  0  0  0
    5.5261    7.4386    0.0137 C   0  0  0  0  0
    6.8791    7.7362    0.0188 C   0  0  0  0  0
    7.7655    6.6455    0.0082 C   0  0  0  0  0
    7.2535    5.3956    0.0122 N   0  0  0  0  0
    9.1467    6.7912    0.0177 N   0  0  0  0  0
    7.0786    9.0993    0.0543 N   0  0  0  0  0
    5.8668    9.6175    0.0524 C   0  0  0  0  0
    4.8948    8.6530    0.0294 N   0  0  0  0  0
    3.4601    8.8466   -0.0023 C   0  0  0  0  0
    2.6759    8.1589    1.1347 C   0  0  0  0  0
    1.4780    9.0864    1.2432 C   0  0  0  0  0
    2.1658   10.4490    1.0927 C   0  0  0  0  0
    3.1563   10.2688    0.0535 O   0  0  0  0  0
    1.2505   11.6141    0.7306 C   0  0  0  0  0
    0.5374   11.3402   -0.4761 O   0  0  0  0  0
    0.5765    8.7766    0.1780 O   0  0  0  0  0
    3.3714    8.1612    2.3885 O   0  0  0  0  0
    0.5922   -1.0481    0.4368 H   0  0  0  0  0
    0.4534    0.5507   -0.3148 H   0  0  0  0  0
    0.7330    0.4118    1.4316 H   0  0  0  0  0
    2.6902   -0.4846   -0.7515 H   0  0  0  0  0
    2.9696   -0.6234    0.9866 H   0  0  0  0  0
    2.8072    1.8716    1.2079 H   0  0  0  0  0
    2.5280    2.0078   -0.5245 H   0  0  0  0  0
    4.7772    0.9532   -0.9585 H   0  0  0  0  0
    5.0554    0.8516    0.7781 H   0  0  0  0  0
    9.6183    5.9701    0.3736 H   0  0  0  0  0
    9.4566    7.6967    0.3532 H   0  0  0  0  0
    5.6397   10.6766    0.0654 H   0  0  0  0  0
    3.1111    8.4983   -0.9821 H   0  0  0  0  0
    2.4026    7.1288    0.8835 H   0  0  0  0  0
    0.9426    9.0088    2.1943 H   0  0  0  0  0
    2.7126   10.7019    2.0097 H   0  0  0  0  0
    1.8281   12.5307    0.5727 H   0  0  0  0  0
    0.5179   11.7914    1.5234 H   0  0  0  0  0
    1.2162   11.2898   -1.1785 H   0  0  0  0  0
    0.0940    9.5993   -0.0558 H   0  0  0  0  0
    3.9863    7.4025    2.3687 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
  2 29  1  0  0  0
  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
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
2-Hexynyladenosine

>  <PubChem CID>
10020580

>  <Formula>
C16H21N5O4

>  <Molecular Weight>
347.375000

>  <IUPAC Name>
(2R,3R,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]3[C@@H]([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-RVXWVPLUSA-N

