
 2-Chloroadenosine

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.0829    0.7088    1.6289 C   0  0  0  0  0
    0.0443   -0.0829    1.7973 N   0  0  0  0  0
   -0.8866    0.3599    0.8854 C   0  0  0  0  0
   -0.3983    1.4426    0.1698 C   0  0  0  0  0
    0.8611    1.6588    0.6625 N   0  0  0  0  0
    1.8317    2.6237    0.1878 C   0  0  0  0  0
    1.3032    3.9825   -0.3225 C   0  0  0  0  0
    2.5122    4.8623   -0.0585 C   0  0  0  0  0
    2.9295    4.3454    1.3233 C   0  0  0  0  0
    2.7809    2.9071    1.2571 O   0  0  0  0  0
    4.3489    4.6970    1.7562 C   0  0  0  0  0
    5.2997    4.2210    0.8029 O   0  0  0  0  0
    3.4788    4.6110   -1.0813 O   0  0  0  0  0
    0.1991    4.4939    0.4343 O   0  0  0  0  0
   -1.0429    2.1357   -0.7846 N   0  0  0  0  0
   -2.2767    1.6233   -0.9861 C   0  0  0  0  0
   -2.8864    0.5950   -0.3680 N   0  0  0  0  0
   -2.1904   -0.0694    0.5788 C   0  0  0  0  0
   -2.8045   -1.1372    1.2189 N   0  0  0  0  0
   -3.2126    2.4348   -2.1669 Cl  0  0  0  0  0
    2.0178    0.6405    2.1727 H   0  0  0  0  0
    2.4045    2.1204   -0.6015 H   0  0  0  0  0
    1.0229    3.9427   -1.3804 H   0  0  0  0  0
    2.2859    5.9325   -0.0381 H   0  0  0  0  0
    2.2297    4.7009    2.0902 H   0  0  0  0  0
    4.5886    4.2383    2.7209 H   0  0  0  0  0
    4.4695    5.7808    1.8418 H   0  0  0  0  0
    5.2383    3.2455    0.8334 H   0  0  0  0  0
    4.3683    4.7756   -0.6989 H   0  0  0  0  0
   -0.5983    4.0492    0.0814 H   0  0  0  0  0
   -3.8141   -1.0970    1.1690 H   0  0  0  0  0
   -2.3864   -1.3737    2.1126 H   0  0  0  0  0
  1  2  2  0  0  0
  1  5  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  3 18  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 25  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
M  END

>  <Chemical Name>
2-Chloroadenosine

>  <PubChem CID>
8974

>  <Formula>
C10H12ClN5O4

>  <Molecular Weight>
301.687000

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

>  <XlogP>
-0.100

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)Cl

>  <Isomeric SMILES>
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)Cl

>  <InChI Std. ID>
InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1

>  <InChI Key>
BIXYYZIIJIXVFW-UUOKFMHZSA-N

