
 CHEMBL353089

 46 48  0  0  0  0  0  0  0  0999 V2000
   -2.7408    1.3825   -2.7354 C   0  0  0  0  0
   -2.3295    2.5489   -1.9926 N   0  0  0  0  0
   -1.0279    3.0032   -2.2018 C   0  0  0  0  0
   -0.3105    2.6159   -3.2917 N   0  0  0  0  0
    0.9268    3.1050   -3.4878 C   0  0  0  0  0
    1.5932    3.9527   -2.6909 N   0  0  0  0  0
    0.8645    4.3112   -1.6263 C   0  0  0  0  0
   -0.4132    3.8949   -1.3054 C   0  0  0  0  0
   -0.8342    4.4756   -0.1248 N   0  0  0  0  0
    0.1647    5.2501    0.2449 C   0  0  0  0  0
    1.2136    5.1806   -0.6313 N   0  0  0  0  0
    2.4589    5.9101   -0.5766 C   0  0  0  0  0
    2.4338    7.2199   -1.3517 C   0  0  0  0  0
    3.4514    8.0414   -0.5928 C   0  0  0  0  0
    3.0779    7.6628    0.8435 C   0  0  0  0  0
    2.7623    6.2430    0.8029 O   0  0  0  0  0
    4.1582    7.9328    1.8882 C   0  0  0  0  0
    3.6545    7.6938    3.1986 O   0  0  0  0  0
    3.7090    6.1961    3.7651 P   0  0  0  0  0
    4.9307    5.3985    3.4694 O   0  0  0  0  0
    3.3945    6.3625    5.3198 O   0  0  0  0  0
    2.3514    5.5396    3.2447 O   0  0  0  0  0
    4.7702    7.5970   -0.8841 O   0  0  0  0  0
    5.4750    8.0725   -2.2397 P   0  0  0  0  0
    4.7535    7.7937   -3.5078 O   0  0  0  0  0
    5.7665    9.6254   -2.0283 O   0  0  0  0  0
    6.9425    7.4660   -2.1288 O   0  0  0  0  0
    1.6009    2.6436   -4.6016 N   0  0  0  0  0
   -3.7541    1.1005   -2.4327 H   0  0  0  0  0
   -2.0835    0.5272   -2.5458 H   0  0  0  0  0
   -2.7673    1.5892   -3.8108 H   0  0  0  0  0
   -2.5876    2.5981   -1.0107 H   0  0  0  0  0
    0.1740    5.8761    1.1295 H   0  0  0  0  0
    3.2605    5.2494   -0.9257 H   0  0  0  0  0
    1.4479    7.6988   -1.2850 H   0  0  0  0  0
    2.6558    7.0595   -2.4078 H   0  0  0  0  0
    3.3710    9.1178   -0.7707 H   0  0  0  0  0
    2.1470    8.1639    1.1397 H   0  0  0  0  0
    4.4623    8.9834    1.8481 H   0  0  0  0  0
    5.0466    7.3156    1.7233 H   0  0  0  0  0
    3.4366    5.5017    5.7721 H   0  0  0  0  0
    2.4241    5.3889    2.2784 H   0  0  0  0  0
    5.9534   10.0407   -2.8930 H   0  0  0  0  0
    7.3758    7.7025   -1.2897 H   0  0  0  0  0
    1.2218    1.7492   -4.8788 H   0  0  0  0  0
    2.5984    2.7013   -4.4533 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  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 33  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
 28 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL353089

>  <PubChem CID>
44380838

>  <Formula>
C11H18N6O9P2

>  <Molecular Weight>
440.246000

>  <IUPAC Name>
[(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

>  <XlogP>
-2.600

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O)N

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

>  <InChI Std. ID>
InChI=1S/C11H18N6O9P2/c1-13-9-8-10(16-11(12)15-9)17(4-14-8)7-2-5(26-28(21,22)23)6(25-7)3-24-27(18,19)20/h4-7H,2-3H2,1H3,(H2,18,19,20)(H2,21,22,23)(H3,12,13,15,16)/t5-,6-,7-/m1/s1

>  <InChI Key>
CZSSROCWQDWVAX-FSDSQADBSA-N

