
 CHEMBL208530

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.7566    0.6923    0.4020 C   0  0  0  0  0
    2.1584    0.3735    0.5543 N   0  0  0  0  0
    3.0499    1.3491    0.1014 C   0  0  0  0  0
    2.7102    2.1907   -0.9127 N   0  0  0  0  0
    3.6184    3.0883   -1.3496 C   0  0  0  0  0
    4.8746    3.2882   -0.9047 N   0  0  0  0  0
    5.1636    2.4450    0.0983 C   0  0  0  0  0
    4.3387    1.4842    0.6562 C   0  0  0  0  0
    4.9838    0.8296    1.6872 N   0  0  0  0  0
    6.1868    1.3683    1.7297 C   0  0  0  0  0
    6.3443    2.3410    0.7814 N   0  0  0  0  0
    7.5488    3.0644    0.4401 C   0  0  0  0  0
    7.4346    4.5974    0.4546 C   0  0  0  0  0
    8.9085    4.9681    0.5937 C   0  0  0  0  0
    9.3360    3.9357    1.6556 C   0  0  0  0  0
    8.6333    2.7060    1.3389 O   0  0  0  0  0
   10.8352    3.6623    1.7561 C   0  0  0  0  0
   11.3251    3.0794    0.5451 O   0  0  0  0  0
    9.6200    4.8284   -0.6778 N   0  0  0  0  0
    9.3961    5.6826   -1.7129 C   0  0  0  0  0
    8.5495    6.5620   -1.7307 O   0  0  0  0  0
   10.2032    5.4354   -2.7700 N   0  0  0  0  0
    6.7231    5.0897    1.6018 O   0  0  0  0  0
    0.1552   -0.1199    0.8215 H   0  0  0  0  0
    0.4781    0.7926   -0.6527 H   0  0  0  0  0
    0.4957    1.6128    0.9356 H   0  0  0  0  0
    2.4445    0.0336    1.4701 H   0  0  0  0  0
    3.2934    3.7302   -2.1638 H   0  0  0  0  0
    6.9779    1.0823    2.4119 H   0  0  0  0  0
    7.8499    2.7098   -0.5541 H   0  0  0  0  0
    6.9533    4.9969   -0.4413 H   0  0  0  0  0
    9.0600    5.9901    0.9617 H   0  0  0  0  0
    8.9780    4.2560    2.6421 H   0  0  0  0  0
   11.0451    2.9554    2.5650 H   0  0  0  0  0
   11.3910    4.5854    1.9442 H   0  0  0  0  0
   10.8700    2.2169    0.4741 H   0  0  0  0  0
   10.5603    4.4386   -0.6350 H   0  0  0  0  0
   10.4982    4.4829   -2.9264 H   0  0  0  0  0
    9.9706    5.9642   -3.6018 H   0  0  0  0  0
    5.7744    5.0699    1.3711 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL208530

>  <PubChem CID>
11645488

>  <Formula>
C12H17N7O4

>  <Molecular Weight>
323.313000

>  <IUPAC Name>
[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]urea

>  <XlogP>
-1.000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)N)O

>  <Isomeric SMILES>
CNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)N)O

>  <InChI Std. ID>
InChI=1S/C12H17N7O4/c1-14-9-7-10(16-3-15-9)19(4-17-7)11-8(21)6(18-12(13)22)5(2-20)23-11/h3-6,8,11,20-21H,2H2,1H3,(H3,13,18,22)(H,14,15,16)/t5-,6-,8-,11-/m1/s1

>  <InChI Key>
AIQSHRQSCKWHCF-HUKYDQBMSA-N

