
 CHEMBL318264

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.2323   -0.5095    0.2883 C   0  0  0  0  0
    2.6727   -0.4543    0.2327 N   0  0  0  0  0
    3.4511    0.6641    0.1638 C   0  0  0  0  0
    4.7598    0.2222    0.1225 C   0  0  0  0  0
    4.6474   -1.1847    0.1720 C   0  0  0  0  0
    3.3786   -1.5994    0.2462 N   0  0  0  0  0
    5.9411    1.0566    0.0393 C   0  0  0  0  0
    5.7445    2.3977    0.0495 N   0  0  0  0  0
    6.9078    3.0592   -0.0416 C   0  0  0  0  0
    8.1784    2.5173   -0.1205 C   0  0  0  0  0
    8.2654    1.1164   -0.1137 C   0  0  0  0  0
    7.1236    0.3994   -0.0195 N   0  0  0  0  0
    9.4715    0.4309   -0.1718 N   0  0  0  0  0
    9.1319    3.5111   -0.1672 N   0  0  0  0  0
    8.4476    4.6359   -0.1288 C   0  0  0  0  0
    7.0985    4.4153   -0.0444 N   0  0  0  0  0
    6.0447    5.4061    0.0152 C   0  0  0  0  0
    5.0714    5.2663    1.2053 C   0  0  0  0  0
    4.6551    6.7143    1.3955 C   0  0  0  0  0
    6.0012    7.4198    1.1919 C   0  0  0  0  0
    6.6295    6.7373    0.0816 O   0  0  0  0  0
    5.9250    8.9145    0.8977 C   0  0  0  0  0
    5.1143    9.1612   -0.2517 O   0  0  0  0  0
    3.6820    7.0322    0.3976 O   0  0  0  0  0
    5.7016    4.8112    2.4097 O   0  0  0  0  0
    0.8277    0.5052    0.2581 H   0  0  0  0  0
    0.9421   -0.9998    1.2210 H   0  0  0  0  0
    0.8756   -1.0793   -0.5735 H   0  0  0  0  0
    3.0256    1.6575    0.1437 H   0  0  0  0  0
    5.4425   -1.9200    0.1577 H   0  0  0  0  0
    9.4063   -0.5022    0.2126 H   0  0  0  0  0
   10.2708    0.9950    0.0952 H   0  0  0  0  0
    8.8766    5.6306   -0.1568 H   0  0  0  0  0
    5.5040    5.3570   -0.9379 H   0  0  0  0  0
    4.2309    4.6033    0.9744 H   0  0  0  0  0
    4.2338    6.9280    2.3821 H   0  0  0  0  0
    6.6480    7.2648    2.0650 H   0  0  0  0  0
    6.9195    9.3247    0.6958 H   0  0  0  0  0
    5.4865    9.4527    1.7428 H   0  0  0  0  0
    5.5940    8.7608   -1.0042 H   0  0  0  0  0
    3.7624    7.9902    0.1964 H   0  0  0  0  0
    5.7650    3.8385    2.3432 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 37  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL318264

>  <PubChem CID>
21054078

>  <Formula>
C14H17N7O4

>  <Molecular Weight>
347.335000

>  <IUPAC Name>
(2R,3R,4S,5R)-2-[6-amino-2-(1-methylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
-1.100

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN1C=C(C=N1)C2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O

>  <Isomeric SMILES>
CN1C=C(C=N1)C2=NC3=C(C(=N2)N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C14H17N7O4/c1-20-3-6(2-17-20)12-18-11(15)8-13(19-12)21(5-16-8)14-10(24)9(23)7(4-22)25-14/h2-3,5,7,9-10,14,22-24H,4H2,1H3,(H2,15,18,19)/t7-,9-,10-,14-/m1/s1

>  <InChI Key>
AMMBIFRFVRSMSP-AKAIJSEGSA-N

