
 CHEMBL604656

 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.0468    0.6862    0.2206 C   0  0  0  0  0
   -1.0126    1.5515    0.1632 N   0  0  0  0  0
    0.1499    0.8909    0.0447 C   0  0  0  0  0
    0.3384   -0.4819    0.0055 C   0  0  0  0  0
   -0.8141   -1.2899    0.0647 C   0  0  0  0  0
   -2.0143   -0.6644    0.1841 N   0  0  0  0  0
   -0.7319   -2.6870   -0.0158 N   0  0  0  0  0
   -1.7905   -3.4040    0.6935 C   0  0  0  0  0
   -1.5700   -4.9127    0.5291 C   0  0  0  0  0
   -1.5924   -5.2706   -0.8511 O   0  0  0  0  0
    1.6804   -0.7875   -0.0808 N   0  0  0  0  0
    2.2894    0.3807   -0.1281 C   0  0  0  0  0
    1.4047    1.4240   -0.0712 N   0  0  0  0  0
    1.6979    2.8364   -0.1899 C   0  0  0  0  0
    1.2843    3.7052    1.0148 C   0  0  0  0  0
    2.2874    4.8401    0.8868 C   0  0  0  0  0
    3.5544    4.0542    0.5251 C   0  0  0  0  0
    3.1247    3.0275   -0.3991 O   0  0  0  0  0
    4.6807    4.8673   -0.1053 C   0  0  0  0  0
    4.2230    5.5378   -1.2803 O   0  0  0  0  0
    1.8381    5.7172   -0.1488 O   0  0  0  0  0
    1.4808    3.0571    2.2777 O   0  0  0  0  0
   -3.0347    1.1301    0.3084 H   0  0  0  0  0
    0.2227   -2.9742    0.2034 H   0  0  0  0  0
   -2.7660   -3.1484    0.2609 H   0  0  0  0  0
   -1.7902   -3.1459    1.7589 H   0  0  0  0  0
   -2.3545   -5.4755    1.0434 H   0  0  0  0  0
   -0.6002   -5.2125    0.9390 H   0  0  0  0  0
   -1.1932   -4.5130   -1.3245 H   0  0  0  0  0
    3.3592    0.5252   -0.2157 H   0  0  0  0  0
    1.2078    3.1888   -1.1064 H   0  0  0  0  0
    0.2435    4.0387    0.9462 H   0  0  0  0  0
    2.4219    5.4182    1.8059 H   0  0  0  0  0
    3.9454    3.5374    1.4105 H   0  0  0  0  0
    5.5144    4.2202   -0.3974 H   0  0  0  0  0
    5.0502    5.6240    0.5933 H   0  0  0  0  0
    4.0085    4.8310   -1.9217 H   0  0  0  0  0
    2.6301    6.1215   -0.5661 H   0  0  0  0  0
    0.7028    2.4851    2.4248 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL604656

>  <PubChem CID>
46874718

>  <Formula>
C12H17N5O5

>  <Molecular Weight>
311.298000

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

>  <XlogP>
-1.100

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

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

>  <Isomeric SMILES>
C1=NC2=C(C(=N1)NCCO)N=CN2C3[C@@H]([C@@H]([C@H](O3)CO)O)O

>  <InChI Std. ID>
InChI=1S/C12H17N5O5/c18-2-1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12,18-21H,1-3H2,(H,13,14,15)/t6-,8-,9-,12?/m1/s1

>  <InChI Key>
BBOCDRLDMQHWJP-PUXKXDTASA-N

