
 CHEMBL2364563

 57 59  0  0  0  0  0  0  0  0999 V2000
   13.3118   -1.3990   -0.4324 C   0  0  0  0  0
   12.3025   -0.8273    0.5500 C   0  0  0  0  0
   12.3883    0.6996    0.6219 C   0  0  0  0  0
   11.3786    1.2975    1.6048 C   0  0  0  0  0
   10.0255    1.0522    1.1675 N   0  0  0  0  0
    9.3930    1.8712    0.3066 C   0  0  0  0  0
    9.8661    2.9710   -0.2480 N   0  0  0  0  0
    8.8245    3.4654   -0.9984 C   0  0  0  0  0
    7.7225    2.6353   -0.9329 C   0  0  0  0  0
    8.0978    1.6153   -0.0963 N   0  0  0  0  0
    7.2379    0.4996    0.2462 C   0  0  0  0  0
    7.3096   -0.6998   -0.7028 C   0  0  0  0  0
    6.5375   -1.7112    0.1419 C   0  0  0  0  0
    7.0646   -1.4065    1.5649 C   0  0  0  0  0
    7.5734   -0.0308    1.5475 O   0  0  0  0  0
    6.0814   -1.5414    2.7193 C   0  0  0  0  0
    5.7954   -2.8902    2.9684 O   0  0  0  0  0
    4.2666   -3.3779    2.7233 P   0  0  0  0  0
    3.4158   -2.5796    3.7036 O   0  0  0  0  0
    3.9768   -3.1190    1.2515 O   0  0  0  0  0
    4.3569   -4.9187    3.1277 O   0  0  0  0  0
    5.1480   -6.1320    2.4228 P   0  0  0  0  0
    4.2537   -6.6595    1.2911 O   0  0  0  0  0
    6.5411   -5.6913    1.9868 O   0  0  0  0  0
    5.1704   -7.2754    3.5477 O   0  0  0  0  0
    5.7125   -7.6096    5.0307 P   0  0  0  0  0
    5.1058   -6.5982    5.9993 O   0  0  0  0  0
    5.1865   -9.0287    5.3123 O   0  0  0  0  0
    7.2403   -7.5946    5.0011 O   0  0  0  0  0
    5.1619   -1.3732   -0.0489 O   0  0  0  0  0
    8.6569   -1.1158   -0.9757 O   0  0  0  0  0
    6.5481    2.8076   -1.5629 N   0  0  0  0  0
    6.5520    3.9268   -2.3066 C   0  0  0  0  0
    7.5508    4.8246   -2.4733 N   0  0  0  0  0
    8.7057    4.6108   -1.8020 C   0  0  0  0  0
    9.7483    5.5247   -1.9760 N   0  0  0  0  0
   13.2193   -2.4888   -0.4772 H   0  0  0  0  0
   14.3352   -1.1562   -0.1303 H   0  0  0  0  0
   13.1458   -1.0035   -1.4396 H   0  0  0  0  0
   12.4803   -1.2566    1.5427 H   0  0  0  0  0
   11.2998   -1.1373    0.2391 H   0  0  0  0  0
   12.2353    1.1241   -0.3781 H   0  0  0  0  0
   13.3977    0.9880    0.9395 H   0  0  0  0  0
   11.5652    2.3722    1.7216 H   0  0  0  0  0
   11.5205    0.8498    2.5952 H   0  0  0  0  0
    9.4714    0.3904    1.7203 H   0  0  0  0  0
    6.2173    0.8966    0.3234 H   0  0  0  0  0
    6.8309   -0.4776   -1.6619 H   0  0  0  0  0
    6.7082   -2.7513   -0.1526 H   0  0  0  0  0
    7.9403   -2.0403    1.7554 H   0  0  0  0  0
    5.1810   -0.9424    2.5441 H   0  0  0  0  0
    6.5370   -1.1296    3.6273 H   0  0  0  0  0
    4.6426   -2.1157    0.3967 H   0  0  0  0  0
    9.0523   -1.3878   -0.1267 H   0  0  0  0  0
    5.6320    4.1340   -2.8453 H   0  0  0  0  0
    9.6767    5.9544   -2.8876 H   0  0  0  0  0
   10.6355    5.0932   -1.7325 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
  5 46  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 47  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 16 52  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 53  1  0  0  0
 31 54  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 55  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 36 56  1  0  0  0
 36 57  1  0  0  0
M  CHG  4  20  -1  24  -1  28  -1  29  -1
M  END

>  <Chemical Name>
CHEMBL2364563

>  <PubChem CID>
91900189

>  <Formula>
C14H21N6O13P3-4

>  <Molecular Weight>
574.272000

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

>  <XlogP>
-4.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CCCCNC1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=CN=C2N

>  <Isomeric SMILES>
CCCCNC1=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/C14H25N6O13P3/c1-2-3-4-16-14-19-8-11(15)17-6-18-12(8)20(14)13-10(22)9(21)7(31-13)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h6-7,9-10,13,21-22H,2-5H2,1H3,(H,16,19)(H,26,27)(H,28,29)(H2,15,17,18)(H2,23,24,25)/p-4/t7-,9-,10-,13-/m1/s1

>  <InChI Key>
ABFFRCQYGNYPRH-QYVSTXNMSA-J

