
 CHEMBL2364735

 47 45  0  0  0  0  0  0  0  0999 V2000
    0.6533    9.4783    1.6347 C   0  0  0  0  0
    0.4591    8.3459    2.3410 N   0  0  0  0  0
   -0.4604    8.5310    3.3070 C   0  0  0  0  0
   -1.1770    9.6956    3.5464 C   0  0  0  0  0
   -0.8924   10.8049    2.7335 C   0  0  0  0  0
    0.0542   10.6793    1.7767 N   0  0  0  0  0
   -1.5111   12.0412    2.8919 N   0  0  0  0  0
   -2.0523    9.5365    4.5984 N   0  0  0  0  0
   -1.8719    8.2938    4.9890 C   0  0  0  0  0
   -0.8828    7.6552    4.2731 N   0  0  0  0  0
   -0.4225    6.3077    4.5875 C   0  0  0  0  0
   -1.2519    5.1832    3.9756 C   0  0  0  0  0
   -0.5248    4.9401    2.6679 C   0  0  0  0  0
    0.9448    5.2059    3.0112 C   0  0  0  0  0
    0.9398    6.1076    4.1498 O   0  0  0  0  0
    1.8390    4.0031    3.3387 C   0  0  0  0  0
    2.3389    3.3483    2.1745 O   0  0  0  0  0
    1.7876    1.9267    1.7736 P   0  0  0  0  0
    0.6246    1.8430    0.7871 O   0  0  0  0  0
    2.6316    1.1205    0.7601 O   0  0  0  0  0
    1.6167    0.9347    2.9821 O   0  0  0  0  0
    0.3050    0.5435    3.8294 P   0  0  0  0  0
    0.7258    0.4786    5.2655 O   0  0  0  0  0
   -0.7379    1.5276    3.3643 O   0  0  0  0  0
   -0.0029   -0.9303    3.2580 O   0  0  0  0  0
   -0.0369   -1.6780    1.8684 P   0  0  0  0  0
   -0.6290   -0.7466    0.7841 O   0  0  0  0  0
    1.3556   -1.4839    1.2162 O   0  0  0  0  0
   -0.5193   -3.0671    1.8171 O   0  0  0  0  0
   -0.8445    3.6992    2.0729 O   0  0  0  0  0
   -2.6269    5.5023    3.7868 O   0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.3993    9.4203    0.8447 H   0  0  0  0  0
   -0.9209   12.7974    2.5717 H   0  0  0  0  0
   -1.9332   12.1407    3.8102 H   0  0  0  0  0
   -2.4202    7.7997    5.7822 H   0  0  0  0  0
   -0.4246    6.2416    5.6819 H   0  0  0  0  0
   -1.2012    4.2894    4.6088 H   0  0  0  0  0
   -0.8536    5.6948    1.9436 H   0  0  0  0  0
    1.4045    5.7392    2.1708 H   0  0  0  0  0
    1.3451    3.3085    4.0237 H   0  0  0  0  0
    2.7234    4.3665    3.8768 H   0  0  0  0  0
   -0.9277    2.9705    2.7540 H   0  0  0  0  0
   -2.9375    4.9792    3.0233 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
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  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 46  1  0  0  0
 31 47  1  0  0  0
M  CHG  8  20  -1  24  -1  28  -1  29  -1  32   1  33   1  34   1  35   1
M  END

>  <Chemical Name>
CHEMBL2364735

>  <PubChem CID>
22799238

>  <Formula>
C10H12N5Na4O13P3

>  <Molecular Weight>
595.108000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O.[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
C1=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.[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C10H16N5O13P3.4Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;;;/q;4*+1/p-4/t4-,6-,7-,10-;;;;/m1..../s1

>  <InChI Key>
PZFIDIJKTNDKOV-KWIZKVQNSA-J

