
 CHEMBL608587

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.4236    4.4272    2.6062 C   0  0  0  0  0
    3.8269    4.0027    2.2236 C   0  0  0  0  0
    3.7741    3.3409    0.9576 O   0  0  0  0  0
    5.0934    2.9963    0.5883 N   0  0  0  0  0
    5.6700    3.7933   -0.3782 C   0  0  0  0  0
    5.2002    4.8490   -0.8002 O   0  0  0  0  0
    6.9930    3.2289   -0.8907 C   0  0  0  0  0
    7.8554    4.2868   -1.5853 C   0  0  0  0  0
    9.2273    3.6490   -1.4709 C   0  0  0  0  0
    9.1553    3.0993   -0.0333 C   0  0  0  0  0
    7.7866    2.6541    0.1648 O   0  0  0  0  0
   10.0469    2.0222    0.3369 N   0  0  0  0  0
    9.8454    1.1576    1.3860 C   0  0  0  0  0
   10.8484    0.3202    1.5412 N   0  0  0  0  0
   11.7448    0.6616    0.5530 C   0  0  0  0  0
   11.2755    1.7315   -0.1933 C   0  0  0  0  0
   11.8943    2.3336   -1.2244 N   0  0  0  0  0
   13.1009    1.7709   -1.4559 C   0  0  0  0  0
   13.6799    0.7355   -0.8138 N   0  0  0  0  0
   13.0024    0.1458    0.1972 C   0  0  0  0  0
   13.5958   -0.9283    0.8474 N   0  0  0  0  0
    9.3262    2.6281   -2.4710 O   0  0  0  0  0
    7.8809    5.5335   -0.8817 O   0  0  0  0  0
    2.4207    4.9289    3.5778 H   0  0  0  0  0
    1.7569    3.5599    2.6534 H   0  0  0  0  0
    2.0096    5.1082    1.8555 H   0  0  0  0  0
    4.2279    3.3151    2.9766 H   0  0  0  0  0
    4.4759    4.8834    2.1588 H   0  0  0  0  0
    5.3310    2.0115    0.6437 H   0  0  0  0  0
    6.7574    2.4158   -1.5886 H   0  0  0  0  0
    7.5369    4.4679   -2.6167 H   0  0  0  0  0
   10.0467    4.3632   -1.6015 H   0  0  0  0  0
    9.3314    3.9052    0.6912 H   0  0  0  0  0
    8.9523    1.1887    1.9984 H   0  0  0  0  0
   13.6810    2.2054   -2.2655 H   0  0  0  0  0
   14.6009   -0.9338    0.7381 H   0  0  0  0  0
   13.2210   -1.0940    1.7749 H   0  0  0  0  0
   10.2616    2.3349   -2.4627 H   0  0  0  0  0
    6.9716    5.9021   -0.9386 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 33  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL608587

>  <PubChem CID>
46875327

>  <Formula>
C12H16N6O5

>  <Molecular Weight>
324.297000

>  <IUPAC Name>
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-ethoxy-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
-0.600

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCONC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O

>  <Isomeric SMILES>
CCONC(=O)[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C2N=CN=C3N)O)O

>  <InChI Std. ID>
InChI=1S/C12H16N6O5/c1-2-22-17-11(21)8-6(19)7(20)12(23-8)18-4-16-5-9(13)14-3-15-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,17,21)(H2,13,14,15)/t6-,7+,8-,12?/m0/s1

>  <InChI Key>
HUOPPEPOYIWOPW-QQIVLSGASA-N

