
 CHEMBL3351026

 56 57  0  0  0  0  0  0  0  0999 V2000
   -4.9790    4.6083   -4.3212 C   0  0  0  0  0
   -5.7213    5.7916   -4.3412 C   0  0  0  0  0
   -5.1435    6.9722   -3.8744 C   0  0  0  0  0
   -3.8124    6.9890   -3.4445 C   0  0  0  0  0
   -3.0730    5.8035   -3.4439 C   0  0  0  0  0
   -3.6632    4.5948   -3.8427 C   0  0  0  0  0
   -2.9227    3.2853   -3.7500 C   0  0  0  0  0
   -2.3815    2.9327   -2.3606 C   0  0  0  0  0
   -3.5666    2.2616   -1.1515 S   0  0  0  0  0
   -4.4814    3.7420   -0.7541 C   0  0  0  0  0
   -5.8139    3.7157   -0.9063 N   0  0  0  0  0
   -6.3880    4.9096   -0.6864 C   0  0  0  0  0
   -5.7219    6.0653   -0.3199 C   0  0  0  0  0
   -4.3312    5.9715   -0.1411 C   0  0  0  0  0
   -3.7202    4.7841   -0.3360 N   0  0  0  0  0
   -3.5402    7.0659    0.2112 N   0  0  0  0  0
   -6.5866    7.1279   -0.1902 N   0  0  0  0  0
   -7.7669    6.6217   -0.4788 C   0  0  0  0  0
   -7.7076    5.2805   -0.7821 N   0  0  0  0  0
   -8.8699    4.4749   -1.0956 C   0  0  0  0  0
   -8.9926    3.9205   -2.5392 C   0  0  0  0  0
   -9.6529    2.5850   -2.2689 C   0  0  0  0  0
   -8.8909    2.2020   -0.9921 C   0  0  0  0  0
   -8.9788    3.3734   -0.1497 O   0  0  0  0  0
   -9.3419    0.8984   -0.3703 C   0  0  0  0  0
   -9.1708   -0.1988   -1.2563 O   0  0  0  0  0
   -7.7367   -0.4851   -2.0172 P   0  0  0  0  0
   -6.3444   -0.8023   -0.6393 S   0  0  0  0  0
   -8.0154   -1.7232   -2.8457 O   0  0  0  0  0
   -7.4595    0.7728   -2.8411 O   0  0  0  0  0
  -11.0551    2.7862   -2.0305 O   0  0  0  0  0
   -7.7560    3.7234   -3.2308 O   0  0  0  0  0
   -5.9430    8.1976   -3.8080 N   0  0  0  0  0
   -5.4887    9.1461   -3.1479 O   0  0  0  0  0
   -7.0082    8.2319   -4.4397 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
   -5.4690    3.6814   -4.6267 H   0  0  0  0  0
   -6.7585    5.7506   -4.6689 H   0  0  0  0  0
   -3.3557    7.9012   -3.0683 H   0  0  0  0  0
   -2.0522    5.8295   -3.0739 H   0  0  0  0  0
   -2.0684    3.3612   -4.4374 H   0  0  0  0  0
   -3.5344    2.4588   -4.1331 H   0  0  0  0  0
   -1.8267    3.7616   -1.9096 H   0  0  0  0  0
   -1.6484    2.1279   -2.4972 H   0  0  0  0  0
   -2.7525    6.7865    0.7752 H   0  0  0  0  0
   -4.1136    7.8291    0.5654 H   0  0  0  0  0
   -8.6992    7.1729   -0.4760 H   0  0  0  0  0
   -9.7525    5.0940   -0.8909 H   0  0  0  0  0
   -9.6035    4.5948   -3.1496 H   0  0  0  0  0
   -9.5509    1.8840   -3.0999 H   0  0  0  0  0
   -7.8198    2.1132   -1.1652 H   0  0  0  0  0
  -10.4036    0.9568   -0.1030 H   0  0  0  0  0
   -8.8146    0.7081    0.5693 H   0  0  0  0  0
  -11.4378    1.8876   -2.0477 H   0  0  0  0  0
   -7.4991    2.7621   -3.1442 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 19  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 32  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 31  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
M  CHG  6  29  -1  30  -1  33   1  35  -1  36   1  37   1
M  END

>  <Chemical Name>
CHEMBL3351026

>  <PubChem CID>
118719255

>  <Formula>
C18H19N6Na2O8PS2

>  <Molecular Weight>
588.457000

>  <IUPAC Name>
disodium;(2R,3R,4S,5R)-2-[6-amino-2-[2-(4-nitrophenyl)ethylsulfanyl]purin-9-yl]-5-(dioxidophosphinothioyloxymethyl)oxolane-3,4-diol

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=CC(=CC=C1CCSC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)COP(=S)([O-])[O-])O)O)[N+](=O)[O-].[Na+].[Na+]

>  <Isomeric SMILES>
C1=CC(=CC=C1CCSC2=NC3=C(C(=N2)N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=S)([O-])[O-])O)O)[N+](=O)[O-].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C18H21N6O8PS2.2Na/c19-15-12-16(22-18(21-15)35-6-5-9-1-3-10(4-2-9)24(27)28)23(8-20-12)17-14(26)13(25)11(32-17)7-31-33(29,30)34;;/h1-4,8,11,13-14,17,25-26H,5-7H2,(H2,19,21,22)(H2,29,30,34);;/q;2*+1/p-2/t11-,13-,14-,17-;;/m1../s1

>  <InChI Key>
HFXOOUIFEYBRMQ-CXKSGAPPSA-L

