
 CHEMBL2051757

 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.5106   -1.1098   -0.0709 C   0  0  0  0  0
   -0.8523    0.2837    0.4671 C   0  0  0  0  0
    0.2000    1.2365   -0.1454 C   0  0  0  0  0
    1.2609    0.3366   -0.8072 C   0  0  0  0  0
    0.9954   -1.0760   -0.2766 C   0  0  0  0  0
    1.3976   -2.0681   -1.2129 O   0  0  0  0  0
    1.0750    0.3355   -2.2387 O   0  0  0  0  0
   -0.4026    2.0865   -1.1355 O   0  0  0  0  0
   -0.9380    0.3092    1.9243 N   0  0  0  0  0
   -2.1272    0.2316    2.6164 C   0  0  0  0  0
   -1.8425    0.2501    3.9645 C   0  0  0  0  0
   -0.4315    0.3446    4.1041 C   0  0  0  0  0
    0.1026    0.3745    2.8221 C   0  0  0  0  0
    1.4088    0.4549    2.5130 N   0  0  0  0  0
    2.1791    0.5038    3.6138 C   0  0  0  0  0
    1.7931    0.4906    4.9023 N   0  0  0  0  0
    0.4769    0.4038    5.1708 C   0  0  0  0  0
    0.0981    0.3977    6.5059 N   0  0  0  0  0
   -0.8112   -1.9276    0.5931 H   0  0  0  0  0
   -1.0175   -1.2789   -1.0301 H   0  0  0  0  0
   -1.8533    0.5635    0.1118 H   0  0  0  0  0
    0.6488    1.9018    0.5961 H   0  0  0  0  0
    2.2868    0.6573   -0.5996 H   0  0  0  0  0
    1.5192   -1.2607    0.6641 H   0  0  0  0  0
    1.3173   -1.6443   -2.0925 H   0  0  0  0  0
    1.4267    1.1953   -2.5449 H   0  0  0  0  0
   -0.5894    1.5165   -1.9078 H   0  0  0  0  0
   -3.0752    0.1617    2.0969 H   0  0  0  0  0
   -2.5688    0.1930    4.7635 H   0  0  0  0  0
    3.2501    0.5651    3.4432 H   0  0  0  0  0
    0.8574    0.7289    7.0898 H   0  0  0  0  0
   -0.8121    0.7970    6.6874 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6 25  1  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2051757

>  <PubChem CID>
5270728

>  <Formula>
C11H14N4O3

>  <Molecular Weight>
250.258000

>  <IUPAC Name>
(1R,2S,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol

>  <XlogP>
-1.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(C(C(C1O)O)O)N2C=CC3=C2N=CN=C3N

>  <Isomeric SMILES>
C1[C@@H]([C@H]([C@H]([C@@H]1O)O)O)N2C=CC3=C2N=CN=C3N

>  <InChI Std. ID>
InChI=1S/C11H14N4O3/c12-10-5-1-2-15(11(5)14-4-13-10)6-3-7(16)9(18)8(6)17/h1-2,4,6-9,16-18H,3H2,(H2,12,13,14)/t6-,7+,8+,9-/m0/s1

>  <InChI Key>
DEXGSOQQTISOEO-KDXUFGMBSA-N

