
 CHEMBL1256935

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.1355    0.8656    1.3087 C   0  0  0  0  0
   -0.7954   -0.0397    1.0604 N   0  0  0  0  0
   -0.4851   -0.5135   -0.1953 C   0  0  0  0  0
    0.6511    0.0995   -0.6961 C   0  0  0  0  0
    1.0378    0.9781    0.2801 N   0  0  0  0  0
    2.1628    1.8875    0.1954 C   0  0  0  0  0
    1.8292    3.2684   -0.3937 C   0  0  0  0  0
    2.9572    4.0828    0.2066 C   0  0  0  0  0
    2.9780    3.5095    1.6339 C   0  0  0  0  0
    2.7455    2.0751    1.5075 O   0  0  0  0  0
    4.2547    3.8290    2.3972 C   0  0  0  0  0
    4.5898    5.1935    2.2667 O   0  0  0  0  0
    3.6190    6.2776    3.0044 P   0  0  0  0  0
    2.2807    6.1757    2.2685 O   0  0  0  0  0
    3.5720    5.9003    4.4740 O   0  0  0  0  0
    4.3356    7.6680    2.6776 O   0  0  0  0  0
    5.8854    8.1117    2.7127 P   0  0  0  0  0
    6.3611    8.0514    4.1682 O   0  0  0  0  0
    6.6907    7.2687    1.7316 O   0  0  0  0  0
    5.8442    9.6673    2.3091 O   0  0  0  0  0
    5.5333   10.6688    1.0840 P   0  0  0  0  0
    6.5434   10.3983   -0.0310 O   0  0  0  0  0
    4.0816   10.4635    0.6589 O   0  0  0  0  0
    5.7445   12.0724    1.6800 O   0  0  0  0  0
    4.1720    3.8028   -0.5040 O   0  0  0  0  0
    0.5426    3.7562    0.0293 O   0  0  0  0  0
    1.2241   -0.1210   -1.8923 N   0  0  0  0  0
    0.5255   -1.0331   -2.5893 C   0  0  0  0  0
   -0.5978   -1.7008   -2.2507 N   0  0  0  0  0
   -1.1178   -1.4539   -1.0294 C   0  0  0  0  0
   -2.2933   -2.1170   -0.6718 N   0  0  0  0  0
    1.1507   -1.4110   -4.1402 Cl  0  0  0  0  0
    0.2086    1.4796    2.2000 H   0  0  0  0  0
    2.9388    1.3923   -0.4018 H   0  0  0  0  0
    1.8357    3.2408   -1.4878 H   0  0  0  0  0
    2.7715    5.1571    0.1521 H   0  0  0  0  0
    2.1140    3.8695    2.2012 H   0  0  0  0  0
    5.0874    3.2351    2.0030 H   0  0  0  0  0
    4.1633    3.5479    3.4516 H   0  0  0  0  0
    4.7942    4.4948   -0.1689 H   0  0  0  0  0
    0.6913    4.6267    0.4687 H   0  0  0  0  0
   -2.8301   -2.3458   -1.4975 H   0  0  0  0  0
   -2.7786   -1.6093    0.0640 H   0  0  0  0  0
  1  2  2  0  0  0
  1  5  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 42  1  0  0  0
 31 43  1  0  0  0
M  CHG  4  15  -1  19  -1  23  -1  24  -1
M  END

>  <Chemical Name>
CHEMBL1256935

>  <PubChem CID>
23279503

>  <Formula>
C10H11ClN5O13P3-4

>  <Molecular Weight>
537.591000

>  <IUPAC Name>
[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

>  <XlogP>
-5.100

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=C(N=C2N)Cl

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

>  <InChI Std. ID>
InChI=1S/C10H15ClN5O13P3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/p-4/t3-,5-,6-,9-/m1/s1

>  <InChI Key>
RNGCVFCOKZEZFL-UUOKFMHZSA-J

