
 CHEMBL2373324

 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.3581    3.7699   -0.0425 C   0  0  0  0  0
   -0.1147    3.0544    0.1263 N   0  0  0  0  0
    1.0222    3.8379    0.3310 C   0  0  0  0  0
    0.9215    5.0837    0.8655 N   0  0  0  0  0
    2.0492    5.7812    1.1028 C   0  0  0  0  0
    3.3231    5.4057    0.8864 N   0  0  0  0  0
    3.3844    4.1803    0.3430 C   0  0  0  0  0
    2.3136    3.3594    0.0249 C   0  0  0  0  0
    2.7532    2.1810   -0.5430 N   0  0  0  0  0
    4.0659    2.2736   -0.5336 C   0  0  0  0  0
    4.5004    3.4574    0.0133 N   0  0  0  0  0
    5.8939    3.7668    0.2862 C   0  0  0  0  0
    6.5742    4.5820   -0.8006 C   0  0  0  0  0
    6.0070    5.8449   -1.3968 C   0  0  0  0  0
    6.9630    5.9280   -0.2247 C   0  0  0  0  0
    6.3919    6.0047    1.1784 C   0  0  0  0  0
    6.1772    4.5330    1.5958 C   0  0  0  0  0
    7.3979    4.0267    2.1782 O   0  0  0  0  0
    7.2936    6.6109    2.1016 O   0  0  0  0  0
    8.3332    6.4991   -0.4584 C   0  0  0  0  0
    8.2349    7.9104   -0.3538 O   0  0  0  0  0
    9.6036    8.7396   -0.3707 P   0  0  0  0  0
   10.7200    8.1904    0.4467 O   0  0  0  0  0
    9.9116    8.8058   -1.9439 O   0  0  0  0  0
    9.1832   10.2379   -0.0628 O   0  0  0  0  0
    8.6020   10.7312    1.3279 P   0  0  0  0  0
    9.5177   10.7248    2.5075 O   0  0  0  0  0
    8.1346   12.2219    0.9764 O   0  0  0  0  0
    7.2351    9.9617    1.5534 O   0  0  0  0  0
    6.3889   10.1216    2.8830 P   0  0  0  0  0
    5.8800   11.4687    3.2464 O   0  0  0  0  0
    5.2374    9.0274    2.6923 O   0  0  0  0  0
    7.2711    9.4093    4.0020 O   0  0  0  0  0
   -2.1660    3.0525   -0.2172 H   0  0  0  0  0
   -1.3174    4.4467   -0.9024 H   0  0  0  0  0
   -1.6195    4.3402    0.8558 H   0  0  0  0  0
    0.0782    2.3071   -0.5363 H   0  0  0  0  0
    1.9106    6.7718    1.5262 H   0  0  0  0  0
    4.7490    1.5112   -0.8877 H   0  0  0  0  0
    6.4044    2.7953    0.3427 H   0  0  0  0  0
    7.3096    4.0188   -1.3612 H   0  0  0  0  0
    6.3631    6.1362   -2.3804 H   0  0  0  0  0
    4.9655    6.0987   -1.2383 H   0  0  0  0  0
    5.4579    6.5716    1.1782 H   0  0  0  0  0
    5.4060    4.4270    2.3640 H   0  0  0  0  0
    7.7947    4.8089    2.6213 H   0  0  0  0  0
    7.0909    7.5636    2.0683 H   0  0  0  0  0
    8.7049    6.2469   -1.4579 H   0  0  0  0  0
    9.0454    6.1072    0.2757 H   0  0  0  0  0
    9.1710    9.1891   -2.4460 H   0  0  0  0  0
    8.7879   12.8839    1.2731 H   0  0  0  0  0
    4.5927    9.0773    3.4225 H   0  0  0  0  0
    8.0309    9.9513    4.3009 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  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 38  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 39  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 51  1  0  0  0
 29 30  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 52  1  0  0  0
 33 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2373324

>  <PubChem CID>
73348763

>  <Formula>
C13H20N5O12P3

>  <Molecular Weight>
531.247000

>  <IUPAC Name>
[[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-4.6

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CNC1=NC=NC2=C1N=CN2C3C4CC4(C(C3O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

>  <Isomeric SMILES>
CNC1=NC=NC2=C1N=CN2C3[C@@H]4C[C@@]4(C(C3O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C13H20N5O12P3/c1-14-11-7-12(16-4-15-11)18(5-17-7)8-6-2-13(6,10(20)9(8)19)3-28-32(24,25)30-33(26,27)29-31(21,22)23/h4-6,8-10,19-20H,2-3H2,1H3,(H,24,25)(H,26,27)(H,14,15,16)(H2,21,22,23)/t6-,8?,9?,10?,13+/m0/s1

>  <InChI Key>
LOFJLBDIJJLJFZ-BTJSNGRKSA-N

