
 CHEMBL2113493

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.1757    0.7233    1.7302 C   0  0  0  0  0
    0.3151   -0.2730    1.7761 N   0  0  0  0  0
   -0.2338   -0.3224    0.5157 C   0  0  0  0  0
    0.2908    0.6708   -0.2899 C   0  0  0  0  0
    1.2001    1.3245    0.4996 N   0  0  0  0  0
    2.0460    2.4217    0.0757 C   0  0  0  0  0
    1.2995    3.6842   -0.4003 C   0  0  0  0  0
    2.3225    4.7538   -0.0561 C   0  0  0  0  0
    2.8022    4.2504    1.3108 C   0  0  0  0  0
    2.9194    2.8148    1.1712 O   0  0  0  0  0
    4.1259    4.8277    1.8012 C   0  0  0  0  0
    5.1646    4.5854    0.8521 O   0  0  0  0  0
    3.3381    4.7375   -1.0613 O   0  0  0  0  0
    0.0993    3.9440    0.3394 O   0  0  0  0  0
   -0.0305    0.9394   -1.5630 N   0  0  0  0  0
   -0.9783    0.0849   -2.0574 C   0  0  0  0  0
   -1.5624   -0.9256   -1.3437 N   0  0  0  0  0
   -1.1986   -1.1551   -0.0644 C   0  0  0  0  0
   -1.8077   -2.1969    0.6153 N   0  0  0  0  0
   -1.4260    0.2880   -3.4848 N   0  0  0  0  0
   -2.2845   -0.4837   -3.9422 O   0  0  0  0  0
   -0.9147    1.2283   -4.1161 O   0  0  0  0  0
    1.8045    1.0456    2.5518 H   0  0  0  0  0
    2.7023    2.0354   -0.7139 H   0  0  0  0  0
    1.0578    3.6434   -1.4675 H   0  0  0  0  0
    1.9038    5.7626    0.0100 H   0  0  0  0  0
    2.0345    4.4323    2.0735 H   0  0  0  0  0
    4.4269    4.3658    2.7470 H   0  0  0  0  0
    4.0459    5.9087    1.9469 H   0  0  0  0  0
    5.2833    3.6148    0.8311 H   0  0  0  0  0
    4.1767    5.0364   -0.6465 H   0  0  0  0  0
   -0.6199    3.4575   -0.1052 H   0  0  0  0  0
   -2.6928   -2.4821    0.2172 H   0  0  0  0  0
   -1.7387   -2.1364    1.6258 H   0  0  0  0  0
  1  2  2  0  0  0
  1  5  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  3 18  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
M  CHG  2  20   1  22  -1
M  END

>  <Chemical Name>
CHEMBL2113493

>  <PubChem CID>
10859911

>  <Formula>
C10H12N6O6

>  <Molecular Weight>
312.242000

>  <IUPAC Name>
(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
-0.900

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C10H12N6O6/c11-7-4-8(14-10(13-7)16(20)21)15(2-12-4)9-6(19)5(18)3(1-17)22-9/h2-3,5-6,9,17-19H,1H2,(H2,11,13,14)/t3-,5-,6-,9-/m1/s1

>  <InChI Key>
ASIGGJDFOYBQNX-UUOKFMHZSA-N

