
 5'-ChloroAdo

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.0162    0.3817   -0.8378 C   0  0  0  0  0
   -1.0018    1.2562   -0.6471 N   0  0  0  0  0
    0.0997    0.6256   -0.2002 C   0  0  0  0  0
    0.2370   -0.7362    0.0367 C   0  0  0  0  0
   -0.8839   -1.5431   -0.2176 C   0  0  0  0  0
   -2.0223   -0.9532   -0.6430 N   0  0  0  0  0
   -0.8854   -2.9204   -0.0344 N   0  0  0  0  0
    1.4999   -1.0310    0.5005 N   0  0  0  0  0
    2.1191    0.1279    0.5401 C   0  0  0  0  0
    1.3136    1.1654    0.1281 N   0  0  0  0  0
    1.7819    2.5251   -0.0209 C   0  0  0  0  0
    0.7948    3.6555   -0.3774 C   0  0  0  0  0
    1.6199    4.8546    0.0548 C   0  0  0  0  0
    2.1669    4.3240    1.3874 C   0  0  0  0  0
    2.4393    2.9258    1.2082 O   0  0  0  0  0
    3.6525    5.1567    1.8784 Cl  0  0  0  0  0
    2.6414    5.0896   -0.9256 O   0  0  0  0  0
   -0.4029    3.6668    0.4032 O   0  0  0  0  0
   -2.9528    0.8082   -1.1879 H   0  0  0  0  0
   -1.8165   -3.2847    0.1161 H   0  0  0  0  0
   -0.1486   -3.2418    0.5844 H   0  0  0  0  0
    3.1453    0.2839    0.8506 H   0  0  0  0  0
    2.5681    2.4786   -0.7879 H   0  0  0  0  0
    0.5380    3.6588   -1.4411 H   0  0  0  0  0
    1.0398    5.7737    0.1867 H   0  0  0  0  0
    1.4323    4.4231    2.1930 H   0  0  0  0  0
    3.3261    5.6385   -0.4941 H   0  0  0  0  0
   -0.9397    2.9063    0.0898 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 12 24  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 26  1  0  0  0
 17 27  1  0  0  0
 18 28  1  0  0  0
M  END

>  <Chemical Name>
5'-ChloroAdo

>  <PubChem CID>
54592325

>  <Formula>
C9H10ClN5O3

>  <Molecular Weight>
271.661000

>  <IUPAC Name>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-chlorooxolane-3,4-diol

>  <XlogP>
-0.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)Cl)O)O

>  <Isomeric SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C9H10ClN5O3/c10-6-4(16)5(17)9(18-6)15-2-14-3-7(11)12-1-13-8(3)15/h1-2,4-6,9,16-17H,(H2,11,12,13)/t4-,5+,6-,9+/m0/s1

>  <InChI Key>
AQPIGTYEVNHRPY-SOVPELCUSA-N

