
 CHEMBL2364736

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.5577   -0.1173    3.3079 C   0  0  0  0  0
    2.2943   -0.2876    3.7998 S   0  0  0  0  0
    2.6768    1.4338    4.0803 C   0  0  0  0  0
    1.9798    2.3444    3.3812 N   0  0  0  0  0
    2.3063    3.6039    3.7097 C   0  0  0  0  0
    3.2591    3.9838    4.6375 C   0  0  0  0  0
    3.9511    2.9529    5.2900 C   0  0  0  0  0
    3.6496    1.6698    4.9924 N   0  0  0  0  0
    4.9804    3.1917    6.2071 N   0  0  0  0  0
    3.3681    5.3544    4.7137 N   0  0  0  0  0
    2.4902    5.7974    3.8350 C   0  0  0  0  0
    1.7984    4.7769    3.2196 N   0  0  0  0  0
    0.8237    4.9544    2.1601 C   0  0  0  0  0
   -0.3202    3.9267    2.0734 C   0  0  0  0  0
   -1.2423    4.6844    1.1200 C   0  0  0  0  0
   -1.1521    6.1004    1.7233 C   0  0  0  0  0
    0.1500    6.2206    2.3611 O   0  0  0  0  0
   -1.4829    7.2702    0.8164 C   0  0  0  0  0
   -2.8626    7.1590    0.5104 O   0  0  0  0  0
   -3.5257    8.3471   -0.3803 P   0  0  0  0  0
   -4.9718    7.9539   -0.6293 O   0  0  0  0  0
   -3.3217    9.6253    0.4263 O   0  0  0  0  0
   -2.6078    8.3388   -1.6939 O   0  0  0  0  0
   -2.2267    7.1427   -2.7056 P   0  0  0  0  0
   -1.7975    5.9081   -1.9152 O   0  0  0  0  0
   -3.3997    6.9342   -3.6643 O   0  0  0  0  0
   -1.0257    7.7562   -3.5750 O   0  0  0  0  0
    0.5104    8.2338   -3.4569 P   0  0  0  0  0
    0.5687    9.3789   -2.4514 O   0  0  0  0  0
    1.3522    7.0257   -3.0498 O   0  0  0  0  0
    0.8718    8.7090   -4.8732 O   0  0  0  0  0
   -0.6555    4.5052   -0.1598 O   0  0  0  0  0
   -0.9574    3.6787    3.3470 O   0  0  0  0  0
    0.1370   -1.1142    3.1510 H   0  0  0  0  0
    0.4624    0.4424    2.3737 H   0  0  0  0  0
   -0.0180    0.3767    4.0963 H   0  0  0  0  0
    5.6409    2.4259    6.1746 H   0  0  0  0  0
    5.3557    4.1270    6.0672 H   0  0  0  0  0
    2.3051    6.8375    3.5851 H   0  0  0  0  0
    1.3949    5.0191    1.2252 H   0  0  0  0  0
    0.0190    2.9683    1.6691 H   0  0  0  0  0
   -2.2684    4.3052    1.1094 H   0  0  0  0  0
   -1.8690    6.1388    2.5558 H   0  0  0  0  0
   -0.8518    7.2824   -0.0746 H   0  0  0  0  0
   -1.2990    8.2084    1.3515 H   0  0  0  0  0
   -1.1120    5.1058   -0.8335 H   0  0  0  0  0
   -1.1467    4.5529    3.7333 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  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
 32 46  1  0  0  0
 33 47  1  0  0  0
M  CHG  4  22  -1  26  -1  30  -1  31  -1
M  END

>  <Chemical Name>
CHEMBL2364736

>  <PubChem CID>
23279499

>  <Formula>
C11H14N5O13P3S-4

>  <Molecular Weight>
549.236000

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

>  <XlogP>
-5.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O

>  <Isomeric SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O

>  <InChI Std. ID>
InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/p-4/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
XNOBOKJVOTYSJV-KQYNXXCUSA-J

