
 CHEMBL129903

 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.7025    1.2406    0.0916 C   0  0  0  0  0
   -1.5604    1.9594    0.0330 N   0  0  0  0  0
   -0.5187    1.2427    0.4926 C   0  0  0  0  0
   -0.5503   -0.0528    0.9849 C   0  0  0  0  0
   -1.8001   -0.6950    0.9978 C   0  0  0  0  0
   -2.8803   -0.0153    0.5510 N   0  0  0  0  0
   -1.9866   -1.9892    1.4668 N   0  0  0  0  0
    0.7043   -0.4551    1.3885 N   0  0  0  0  0
    1.4844    0.5733    1.1299 C   0  0  0  0  0
    0.7900    1.6333    0.5991 N   0  0  0  0  0
    1.3785    2.8750    0.1427 C   0  0  0  0  0
    0.4836    4.1309    0.1219 C   0  0  0  0  0
    1.5350    5.2215    0.1819 C   0  0  0  0  0
    2.5089    4.6172    1.1952 C   0  0  0  0  0
    2.5198    3.1922    0.9845 O   0  0  0  0  0
    3.9001    5.2450    1.1027 C   0  0  0  0  0
    4.0838    6.3824    0.6757 O   0  0  0  0  0
    4.9030    4.4367    1.5858 N   0  0  0  0  0
    6.3033    4.8225    1.5884 C   0  0  0  0  0
    6.8094    5.1349    3.0031 C   0  0  0  0  0
    6.6297    3.9966    3.9100 N   0  0  0  0  0
    2.1092    5.3656   -1.1217 O   0  0  0  0  0
   -0.3550    4.2589    1.2770 O   0  0  0  0  0
   -3.5976    1.7387   -0.2717 H   0  0  0  0  0
   -2.9409   -2.1544    1.7580 H   0  0  0  0  0
   -1.2456   -2.3015    2.0847 H   0  0  0  0  0
    2.5532    0.6085    1.3029 H   0  0  0  0  0
    1.7767    2.6757   -0.8605 H   0  0  0  0  0
   -0.1369    4.1814   -0.7792 H   0  0  0  0  0
    1.1460    6.1913    0.5075 H   0  0  0  0  0
    2.1449    4.7816    2.2173 H   0  0  0  0  0
    4.6695    3.4772    1.8204 H   0  0  0  0  0
    6.4522    5.6954    0.9437 H   0  0  0  0  0
    6.8652    3.9866    1.1575 H   0  0  0  0  0
    6.2720    5.9986    3.4099 H   0  0  0  0  0
    7.8724    5.3926    2.9581 H   0  0  0  0  0
    5.6308    3.8307    4.0277 H   0  0  0  0  0
    6.9799    4.2509    4.8334 H   0  0  0  0  0
    2.7908    6.0677   -1.0474 H   0  0  0  0  0
   -1.1074    3.6483    1.1287 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 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 31  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL129903

>  <PubChem CID>
9996282

>  <Formula>
C12H17N7O4

>  <Molecular Weight>
323.313000

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

>  <XlogP>
-2.000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

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

>  <Isomeric SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCCN)O)O

>  <InChI Std. ID>
InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1

>  <InChI Key>
XZUQLQNOMFGRFJ-FLNNQWSLSA-N

