
 CHEMBL3144152

 54 56  0  0  0  0  0  0  0  0999 V2000
    8.7942    0.1110    0.7582 C   0  0  0  0  0
    8.0483    0.9807   -0.2437 C   0  0  0  0  0
    6.6743    1.4615    0.2313 C   0  0  0  0  0
    6.6675    2.4227    1.7791 S   0  0  0  0  0
    7.6135    3.8218    1.2300 C   0  0  0  0  0
    6.9357    4.8000    0.6023 N   0  0  0  0  0
    7.7465    5.8043    0.2354 C   0  0  0  0  0
    9.1188    5.8830    0.4148 C   0  0  0  0  0
    9.7326    4.7977    1.0732 C   0  0  0  0  0
    8.9391    3.7764    1.4816 N   0  0  0  0  0
   11.0941    4.6528    1.3500 N   0  0  0  0  0
   11.8365    5.8712    1.5977 C   0  0  0  0  0
    9.6065    7.0650   -0.1105 N   0  0  0  0  0
    8.5515    7.6902   -0.5846 C   0  0  0  0  0
    7.4036    6.9688   -0.3960 N   0  0  0  0  0
    6.0808    7.3989   -0.7835 C   0  0  0  0  0
    5.3583    6.4822   -1.7649 C   0  0  0  0  0
    3.9135    6.7013   -1.3714 C   0  0  0  0  0
    4.0557    6.7606    0.1523 C   0  0  0  0  0
    5.2587    7.5218    0.3950 O   0  0  0  0  0
    2.8869    7.3859    0.9077 C   0  0  0  0  0
    1.6788    6.6549    0.7617 O   0  0  0  0  0
    1.5437    5.2601    1.5363 P   0  0  0  0  0
    2.3150    4.1212    0.9698 O   0  0  0  0  0
    1.8471    5.5770    3.0673 O   0  0  0  0  0
   -0.0290    4.9965    1.5560 O   0  0  0  0  0
    3.4665    7.9547   -1.8796 O   0  0  0  0  0
    2.9634    8.0312   -3.3936 P   0  0  0  0  0
    3.9359    7.6366   -4.4479 O   0  0  0  0  0
    1.5662    7.2706   -3.4191 O   0  0  0  0  0
    2.4856    9.5420   -3.5791 O   0  0  0  0  0
    9.7337   -0.2409    0.3196 H   0  0  0  0  0
    8.2007   -0.7661    1.0341 H   0  0  0  0  0
    9.0455    0.6609    1.6698 H   0  0  0  0  0
    7.9040    0.3976   -1.1619 H   0  0  0  0  0
    8.6766    1.8325   -0.5266 H   0  0  0  0  0
    6.0289    0.5911    0.3944 H   0  0  0  0  0
    6.2022    2.0590   -0.5565 H   0  0  0  0  0
   11.1844    3.9359    2.0644 H   0  0  0  0  0
   11.9784    6.4484    0.6790 H   0  0  0  0  0
   12.8333    5.6122    1.9686 H   0  0  0  0  0
   11.3523    6.4950    2.3570 H   0  0  0  0  0
    8.5628    8.6612   -1.0641 H   0  0  0  0  0
    6.1667    8.4068   -1.2080 H   0  0  0  0  0
    5.6231    5.4292   -1.6201 H   0  0  0  0  0
    5.6046    6.7447   -2.7957 H   0  0  0  0  0
    3.2415    5.9021   -1.6977 H   0  0  0  0  0
    4.2433    5.7511    0.5345 H   0  0  0  0  0
    2.7068    8.4089    0.5599 H   0  0  0  0  0
    3.1364    7.4843    1.9706 H   0  0  0  0  0
    1.8886    4.7625    3.6000 H   0  0  0  0  0
   -0.3214    4.5452    0.7443 H   0  0  0  0  0
    0.9111    7.7333   -2.8664 H   0  0  0  0  0
    2.7353    9.8596   -4.4682 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 53  1  0  0  0
 31 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3144152

>  <PubChem CID>
10601419

>  <Formula>
C14H23N5O9P2S

>  <Molecular Weight>
499.372000

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

>  <XlogP>
-1.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCCSC1=NC2=C(C(=N1)NC)N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O

>  <Isomeric SMILES>
CCCSC1=NC2=C(C(=N1)NC)N=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C14H23N5O9P2S/c1-3-4-31-14-17-12(15-2)11-13(18-14)19(7-16-11)10-5-8(28-30(23,24)25)9(27-10)6-26-29(20,21)22/h7-10H,3-6H2,1-2H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t8-,9+,10+/m0/s1

>  <InChI Key>
HHKPIONLVLWICK-IVZWLZJFSA-N

