
 CHEMBL403456

 44 46  0  0  0  0  0  0  0  0999 V2000
   -2.9251    0.6509    1.6615 C   0  0  0  0  0
   -2.6511    2.0434    1.9372 N   0  0  0  0  0
   -1.6907    2.6448    1.1205 C   0  0  0  0  0
   -1.4547    2.1831   -0.1348 N   0  0  0  0  0
   -0.5321    2.8165   -0.8843 C   0  0  0  0  0
    0.2363    3.8770   -0.5734 N   0  0  0  0  0
   -0.0254    4.2900    0.6765 C   0  0  0  0  0
   -0.9410    3.7530    1.5661 C   0  0  0  0  0
   -0.9207    4.4456    2.7604 N   0  0  0  0  0
   -0.0160    5.3899    2.5910 C   0  0  0  0  0
    0.5482    5.3335    1.3460 N   0  0  0  0  0
    1.5509    6.2105    0.7877 C   0  0  0  0  0
    0.9745    7.3560   -0.0301 C   0  0  0  0  0
    2.1082    8.3553    0.0338 C   0  0  0  0  0
    2.5097    8.2093    1.5053 C   0  0  0  0  0
    2.3294    6.8115    1.8402 O   0  0  0  0  0
    3.9330    8.6407    1.8546 C   0  0  0  0  0
    4.2216    8.4815    3.2423 O   0  0  0  0  0
    3.4018    9.3326    4.3167 P   0  0  0  0  0
    1.9667    8.9979    4.5222 O   0  0  0  0  0
    4.2774    9.2003    5.6435 O   0  0  0  0  0
    3.6540   10.8540    3.9080 O   0  0  0  0  0
    3.1652    7.9534   -0.8263 O   0  0  0  0  0
    3.0523    8.2879   -2.3881 P   0  0  0  0  0
    1.9246    7.6716   -3.1341 O   0  0  0  0  0
    3.1022    9.8788   -2.4656 O   0  0  0  0  0
    4.4894    7.8828   -2.9450 O   0  0  0  0  0
   -0.2800    2.1653   -2.4471 Cl  0  0  0  0  0
   -3.6192    0.2640    2.4138 H   0  0  0  0  0
   -2.0138    0.0443    1.7031 H   0  0  0  0  0
   -3.3999    0.5255    0.6824 H   0  0  0  0  0
   -2.4927    2.2884    2.9128 H   0  0  0  0  0
    0.2672    6.1331    3.3281 H   0  0  0  0  0
    2.2389    5.5991    0.1916 H   0  0  0  0  0
    0.0830    7.7752    0.4543 H   0  0  0  0  0
    0.6947    7.0329   -1.0343 H   0  0  0  0  0
    1.8041    9.3795   -0.2024 H   0  0  0  0  0
    1.7834    8.7568    2.1127 H   0  0  0  0  0
    4.1112    9.6817    1.5676 H   0  0  0  0  0
    4.6591    8.0153    1.3249 H   0  0  0  0  0
    4.0984    8.3547    6.0941 H   0  0  0  0  0
    3.1835   11.4546    4.5133 H   0  0  0  0  0
    3.0301   10.1820   -3.3893 H   0  0  0  0  0
    4.5540    6.9226   -3.1011 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
M  END

>  <Chemical Name>
CHEMBL403456

>  <PubChem CID>
10321986

>  <Formula>
C11H16ClN5O9P2

>  <Molecular Weight>
459.673000

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

>  <XlogP>
-1.300

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

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

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

>  <InChI Std. ID>
InChI=1S/C11H16ClN5O9P2/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,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)/t5-,6+,7+/m0/s1

>  <InChI Key>
AWSMOXWWSLFSCL-RRKCRQDMSA-N

