
 CHEMBL296960

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.0967    4.1457    0.5704 C   0  0  0  0  0
    0.9951    3.1453    0.0364 N   0  0  0  0  0
    2.2925    3.5961   -0.2285 C   0  0  0  0  0
    2.5291    4.8767   -0.6184 N   0  0  0  0  0
    3.8003    5.2535   -0.8766 C   0  0  0  0  0
    4.9311    4.5213   -0.7819 N   0  0  0  0  0
    4.6498    3.2687   -0.3903 C   0  0  0  0  0
    3.4019    2.7366   -0.1092 C   0  0  0  0  0
    3.5045    1.4133    0.2642 N   0  0  0  0  0
    4.7895    1.1423    0.1823 C   0  0  0  0  0
    5.5295    2.2457   -0.1598 N   0  0  0  0  0
    6.9763    2.3337   -0.2720 C   0  0  0  0  0
    7.6380    3.3053    0.6927 C   0  0  0  0  0
    7.6978    2.4911    1.9643 C   0  0  0  0  0
    7.9701    1.0753    1.4490 C   0  0  0  0  0
    7.5488    1.0498    0.0617 O   0  0  0  0  0
    9.4247    0.5970    1.5310 C   0  0  0  0  0
    9.4774   -0.7932    1.2199 O   0  0  0  0  0
    9.4461   -1.8789    2.4013 P   0  0  0  0  0
    9.1566   -3.2738    1.9741 O   0  0  0  0  0
    8.5232   -1.2569    3.5335 O   0  0  0  0  0
    8.5968   -1.6921    5.0571 P   0  0  0  0  0
    8.6007   -3.1528    5.3396 O   0  0  0  0  0
    7.4661   -0.8425    5.7757 O   0  0  0  0  0
    7.4867    0.7279    6.0242 P   0  0  0  0  0
    6.1900    1.2699    6.5190 O   0  0  0  0  0
    8.0098    1.3537    4.6644 O   0  0  0  0  0
    8.3384    2.8859    4.4290 P   0  0  0  0  0
    7.3525    3.9005    4.8832 O   0  0  0  0  0
    8.6836    2.9668    2.8565 O   0  0  0  0  0
    9.7908    3.0727    5.0733 O   0  0  0  0  0
    8.7124    0.9100    7.0379 O   0  0  0  0  0
    9.9390   -0.9632    5.5745 O   0  0  0  0  0
   10.9235   -1.7411    3.0224 O   0  0  0  0  0
   -0.8593    3.6738    0.8188 H   0  0  0  0  0
   -0.1075    4.9329   -0.1627 H   0  0  0  0  0
    0.4944    4.5951    1.4869 H   0  0  0  0  0
    1.0367    2.2716    0.5591 H   0  0  0  0  0
    3.9269    6.2837   -1.2000 H   0  0  0  0  0
    5.2320    0.1710    0.3690 H   0  0  0  0  0
    7.2023    2.5626   -1.3186 H   0  0  0  0  0
    7.1135    4.2547    0.8289 H   0  0  0  0  0
    8.6559    3.5421    0.3584 H   0  0  0  0  0
    6.7113    2.5223    2.4463 H   0  0  0  0  0
    7.3228    0.3669    1.9762 H   0  0  0  0  0
    9.8622    0.7642    2.5197 H   0  0  0  0  0
   10.0423    1.1150    0.7904 H   0  0  0  0  0
    9.9433    4.0096    5.3037 H   0  0  0  0  0
    9.5171    0.4323    6.7407 H   0  0  0  0  0
   10.7248   -1.4614    5.2534 H   0  0  0  0  0
   11.5364   -2.2862    2.4848 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  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 39  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 40  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 34  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 33  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 32  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 28 29  2  0  0  0
 31 48  1  0  0  0
 32 49  1  0  0  0
 33 50  1  0  0  0
 34 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL296960

>  <PubChem CID>
44289673

>  <Formula>
C11H17N5O14P4

>  <Molecular Weight>
567.173000

>  <IUPAC Name>
N-methyl-9-(3,5,7,9-tetrahydroxy-3,5,7,9-tetraoxo-2,4,6,8,10,13-hexaoxa-3$l^{5},5$l^{5},7$l^{5},9$l^{5}-tetraphosphabicyclo[10.3.0]pentadecan-14-yl)purin-6-amine

>  <XlogP>
-4.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CNC1=NC=NC2=C1N=CN2C3CC4C(O3)COP(=O)(OP(=O)(OP(=O)(OP(=O)(O4)O)O)O)O

>  <Isomeric SMILES>
CNC1=NC=NC2=C1N=CN2C3CC4C(O3)COP(=O)(OP(=O)(OP(=O)(OP(=O)(O4)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C11H17N5O14P4/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6-7(26-8)3-25-31(17,18)28-33(21,22)30-34(23,24)29-32(19,20)27-6/h4-8H,2-3H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,12,13,14)

>  <InChI Key>
BOKCRJWEZVNVFV-UHFFFAOYSA-N

