
 CHEMBL610985

 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.0410    1.2557   -5.3602 C   0  0  0  0  0
   -5.7923    1.1515   -6.5329 C   0  0  0  0  0
   -7.0758    0.5922   -6.4831 C   0  0  0  0  0
   -7.6024    0.1200   -5.2746 C   0  0  0  0  0
   -6.8415    0.2263   -4.1073 C   0  0  0  0  0
   -5.5628    0.8036   -4.1393 C   0  0  0  0  0
   -4.7964    1.0148   -2.8524 C   0  0  0  0  0
   -5.1802    2.3586   -2.2315 C   0  0  0  0  0
   -4.3709    2.5908   -0.6241 S   0  0  0  0  0
   -4.9729    4.2359   -0.3182 C   0  0  0  0  0
   -6.0806    4.3365    0.4491 N   0  0  0  0  0
   -6.4469    5.6176    0.6081 C   0  0  0  0  0
   -5.8185    6.7379    0.0923 C   0  0  0  0  0
   -4.7020    6.5112   -0.7267 C   0  0  0  0  0
   -4.2851    5.2385   -0.9086 N   0  0  0  0  0
   -4.0076    7.5321   -1.3603 N   0  0  0  0  0
   -6.4475    7.8910    0.5086 N   0  0  0  0  0
   -7.4718    7.4728    1.2235 C   0  0  0  0  0
   -7.5317    6.1052    1.2839 N   0  0  0  0  0
   -8.5824    5.3112    1.8760 C   0  0  0  0  0
   -8.3753    4.9303    3.3483 C   0  0  0  0  0
   -9.8198    4.7222    3.7822 C   0  0  0  0  0
  -10.5237    5.8666    3.0400 C   0  0  0  0  0
   -9.8277    6.0453    1.7877 O   0  0  0  0  0
  -12.0044    5.6556    2.7549 C   0  0  0  0  0
  -12.6980    5.3572    3.9499 O   0  0  0  0  0
  -14.2798    5.1546    3.8321 P   0  0  0  0  0
  -15.0471    6.2309    3.1471 O   0  0  0  0  0
  -14.4511    3.7368    3.1196 O   0  0  0  0  0
  -14.7799    4.8557    5.3140 O   0  0  0  0  0
  -10.2645    3.4386    3.3387 O   0  0  0  0  0
   -7.8145    5.9889    4.1362 O   0  0  0  0  0
   -7.8890    0.5247   -7.7035 N   0  0  0  0  0
   -9.0229    0.0324   -7.6145 O   0  0  0  0  0
   -7.3952    0.9675   -8.7498 O   0  0  0  0  0
   -4.0520    1.7101   -5.4007 H   0  0  0  0  0
   -5.3725    1.5207   -7.4651 H   0  0  0  0  0
   -8.5961   -0.3190   -5.2207 H   0  0  0  0  0
   -7.2616   -0.1259   -3.1661 H   0  0  0  0  0
   -3.7193    0.9740   -3.0581 H   0  0  0  0  0
   -5.0134    0.1853   -2.1665 H   0  0  0  0  0
   -6.2653    2.4147   -2.0843 H   0  0  0  0  0
   -4.8951    3.1753   -2.9046 H   0  0  0  0  0
   -3.0627    7.2730   -1.6053 H   0  0  0  0  0
   -4.1594    8.4460   -0.9490 H   0  0  0  0  0
   -8.2080    8.1084    1.7029 H   0  0  0  0  0
   -8.7158    4.4137    1.2605 H   0  0  0  0  0
   -7.7525    4.0377    3.4610 H   0  0  0  0  0
   -9.9603    4.7905    4.8659 H   0  0  0  0  0
  -10.3918    6.7936    3.6131 H   0  0  0  0  0
  -12.1457    4.8456    2.0294 H   0  0  0  0  0
  -12.4195    6.5623    2.2989 H   0  0  0  0  0
  -14.7416    3.8411    2.1945 H   0  0  0  0  0
  -15.7443    4.9689    5.3957 H   0  0  0  0  0
  -11.1222    3.2714    3.7769 H   0  0  0  0  0
   -6.8506    5.9884    3.9882 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  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 33  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 19  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 32  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 31  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
M  CHG  2  33   1  35  -1
M  END

>  <Chemical Name>
CHEMBL610985

>  <PubChem CID>
46876119

>  <Formula>
C18H21N6O9PS

>  <Molecular Weight>
528.433000

>  <IUPAC Name>
[(2R,3S,4R)-5-[6-amino-2-[2-(4-nitrophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <XlogP>
-0.900

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=CC(=CC=C1CCSC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)COP(=O)(O)O)O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC(=CC=C1CCSC2=NC3=C(C(=N2)N)N=CN3C4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H21N6O9PS/c19-15-12-16(22-18(21-15)35-6-5-9-1-3-10(4-2-9)24(27)28)23(8-20-12)17-14(26)13(25)11(33-17)7-32-34(29,30)31/h1-4,8,11,13-14,17,25-26H,5-7H2,(H2,19,21,22)(H2,29,30,31)/t11-,13-,14-,17?/m1/s1

>  <InChI Key>
FNLQRMZCHRPOBQ-IKYDMHQPSA-N

