
 CHEMBL610386

 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.1207    0.8473    0.3899 C   0  0  0  0  0
   -1.1474    1.7633    0.2265 N   0  0  0  0  0
    0.0330    1.1637    0.0034 C   0  0  0  0  0
    0.2944   -0.1963   -0.0405 C   0  0  0  0  0
   -0.8008   -1.0643    0.1391 C   0  0  0  0  0
   -2.0182   -0.4981    0.3558 N   0  0  0  0  0
   -0.6499   -2.4566    0.1307 N   0  0  0  0  0
   -1.7602   -3.2010   -0.4521 C   0  0  0  0  0
   -1.7210   -4.6369    0.0713 C   0  0  0  0  0
   -2.8692   -5.4767   -0.4724 C   0  0  0  0  0
   -4.1292   -4.9231   -0.1195 O   0  0  0  0  0
    1.6369   -0.4264   -0.2725 N   0  0  0  0  0
    2.1706    0.7741   -0.3802 C   0  0  0  0  0
    1.2356    1.7638   -0.2388 N   0  0  0  0  0
    1.4425    3.1915   -0.3329 C   0  0  0  0  0
    1.6457    3.9069    1.0145 C   0  0  0  0  0
    2.4618    5.1053    0.5555 C   0  0  0  0  0
    3.4098    4.4328   -0.4491 C   0  0  0  0  0
    2.6064    3.4609   -1.1591 O   0  0  0  0  0
    4.0840    5.3618   -1.4532 C   0  0  0  0  0
    3.1094    6.1101   -2.1818 O   0  0  0  0  0
    1.5693    6.0522   -0.0354 O   0  0  0  0  0
    2.4303    3.1532    1.9488 O   0  0  0  0  0
   -3.1187    1.2378    0.5721 H   0  0  0  0  0
    0.2695   -2.6946   -0.2388 H   0  0  0  0  0
   -1.6721   -3.1934   -1.5451 H   0  0  0  0  0
   -2.7281   -2.7594   -0.1912 H   0  0  0  0  0
   -1.7779   -4.6141    1.1671 H   0  0  0  0  0
   -0.7669   -5.1095   -0.1922 H   0  0  0  0  0
   -2.8203   -6.4941   -0.0705 H   0  0  0  0  0
   -2.8213   -5.5422   -1.5634 H   0  0  0  0  0
   -4.1476   -4.8171    0.8485 H   0  0  0  0  0
    3.2169    0.9837   -0.5657 H   0  0  0  0  0
    0.5880    3.6180   -0.8727 H   0  0  0  0  0
    0.6959    4.1771    1.4864 H   0  0  0  0  0
    3.0163    5.5983    1.3600 H   0  0  0  0  0
    4.1845    3.8673    0.0838 H   0  0  0  0  0
    4.6727    4.7917   -2.1789 H   0  0  0  0  0
    4.7423    6.0709   -0.9434 H   0  0  0  0  0
    2.6105    5.4534   -2.7079 H   0  0  0  0  0
    2.0626    6.5390   -0.7314 H   0  0  0  0  0
    1.8389    2.4958    2.3623 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3 14  1  0  0  0
  3  4  2  0  0  0
  4 12  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 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 23  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL610386

>  <PubChem CID>
46875735

>  <Formula>
C13H19N5O5

>  <Molecular Weight>
325.325000

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

>  <XlogP>
-0.200

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C13H19N5O5/c19-3-1-2-14-11-8-12(16-5-15-11)18(6-17-8)13-10(22)9(21)7(4-20)23-13/h5-7,9-10,13,19-22H,1-4H2,(H,14,15,16)/t7-,9-,10-,13?/m1/s1

>  <InChI Key>
AFTUQDRYZGNMJC-RJNFYWFKSA-N

