
 CHEMBL2364566

 56 58  0  0  0  0  0  0  0  0999 V2000
   11.6545   -4.5123    2.7669 C   0  0  0  0  0
   11.5318   -4.0046    4.1953 C   0  0  0  0  0
   10.8434   -2.6424    4.3001 C   0  0  0  0  0
    9.4447   -2.5853    3.6888 C   0  0  0  0  0
    8.5592   -3.4091    4.4438 O   0  0  0  0  0
    7.6265   -4.0987    3.7821 C   0  0  0  0  0
    7.3903   -5.3532    4.1247 N   0  0  0  0  0
    6.2899   -5.7185    3.3915 C   0  0  0  0  0
    5.8207   -4.6621    2.6326 C   0  0  0  0  0
    6.7038   -3.6255    2.8541 N   0  0  0  0  0
    6.5823   -2.2747    2.3422 C   0  0  0  0  0
    6.2262   -2.0307    0.8625 C   0  0  0  0  0
    4.7972   -1.5172    0.9731 C   0  0  0  0  0
    4.8579   -0.7079    2.2703 C   0  0  0  0  0
    5.6120   -1.5697    3.1713 O   0  0  0  0  0
    5.5251    0.6740    2.2066 C   0  0  0  0  0
    4.7038    1.5961    1.5224 O   0  0  0  0  0
    5.3275    3.0825    1.2778 P   0  0  0  0  0
    4.2554    3.9252    0.6141 O   0  0  0  0  0
    5.8000    3.5554    2.6510 O   0  0  0  0  0
    6.6016    2.7916    0.3569 O   0  0  0  0  0
    6.8398    1.9764   -1.0219 P   0  0  0  0  0
    6.1808    0.6142   -0.8319 O   0  0  0  0  0
    6.3717    2.8604   -2.1654 O   0  0  0  0  0
    8.4432    1.8781   -0.9453 O   0  0  0  0  0
    9.6613    1.1190   -1.6889 P   0  0  0  0  0
   10.9112    1.5590   -0.9077 O   0  0  0  0  0
    9.4261   -0.3832   -1.5353 O   0  0  0  0  0
    9.7168    1.5944   -3.1400 O   0  0  0  0  0
    4.2863   -0.8737   -0.1743 O   0  0  0  0  0
    6.3753   -3.1352   -0.0267 O   0  0  0  0  0
    4.7147   -4.6811    1.8720 N   0  0  0  0  0
    4.1217   -5.8814    1.8613 C   0  0  0  0  0
    4.4550   -6.9881    2.5624 N   0  0  0  0  0
    5.5555   -6.9188    3.3423 C   0  0  0  0  0
    5.8691   -8.0388    4.1210 N   0  0  0  0  0
   12.3464   -5.3591    2.7250 H   0  0  0  0  0
   12.0309   -3.7315    2.0984 H   0  0  0  0  0
   10.6876   -4.8571    2.3875 H   0  0  0  0  0
   12.5380   -3.9102    4.6216 H   0  0  0  0  0
   11.0008   -4.7465    4.8023 H   0  0  0  0  0
   11.4703   -1.8849    3.8150 H   0  0  0  0  0
   10.7812   -2.3778    5.3633 H   0  0  0  0  0
    9.4755   -2.8655    2.6299 H   0  0  0  0  0
    9.0970   -1.5507    3.7791 H   0  0  0  0  0
    7.5253   -1.7643    2.5061 H   0  0  0  0  0
    6.8964   -1.2529    0.4853 H   0  0  0  0  0
    4.1288   -2.3685    1.1356 H   0  0  0  0  0
    3.8485   -0.5865    2.6794 H   0  0  0  0  0
    6.5224    0.6212    1.7603 H   0  0  0  0  0
    5.6752    1.0294    3.2333 H   0  0  0  0  0
    4.9810   -0.2034   -0.4664 H   0  0  0  0  0
    6.4546   -2.6866   -0.8989 H   0  0  0  0  0
    3.2569   -5.9685    1.2111 H   0  0  0  0  0
    5.0227   -8.5596    4.3045 H   0  0  0  0  0
    6.4278   -7.7564    4.9207 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 32  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  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
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 54  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 36 55  1  0  0  0
 36 56  1  0  0  0
M  CHG  4  20  -1  24  -1  28  -1  29  -1
M  END

>  <Chemical Name>
CHEMBL2364566

>  <PubChem CID>
91900188

>  <Formula>
C14H20N5O14P3-4

>  <Molecular Weight>
575.256000

>  <IUPAC Name>
[[[(2R,3S,4R,5R)-5-(6-amino-8-butoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

>  <XlogP>
-4.500

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CCCCOC1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=CN=C2N

>  <Isomeric SMILES>
CCCCOC1=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=CN=C2N

>  <InChI Std. ID>
InChI=1S/C14H24N5O14P3/c1-2-3-4-29-14-18-8-11(15)16-6-17-12(8)19(14)13-10(21)9(20)7(31-13)5-30-35(25,26)33-36(27,28)32-34(22,23)24/h6-7,9-10,13,20-21H,2-5H2,1H3,(H,25,26)(H,27,28)(H2,15,16,17)(H2,22,23,24)/p-4/t7-,9-,10-,13-/m1/s1

>  <InChI Key>
FSFLTMPLFMOOBT-QYVSTXNMSA-J

