
 CHEMBL1256935

 47 45  0  0  0  0  0  0  0  0999 V2000
   -3.4576    1.8260    0.4806 C   0  0  0  0  0
   -4.0896    0.6938    0.6890 N   0  0  0  0  0
   -3.3202   -0.2755    0.1038 C   0  0  0  0  0
   -2.1537    0.2790   -0.4090 C   0  0  0  0  0
   -2.2365    1.6194   -0.1119 N   0  0  0  0  0
   -1.2184    2.6545   -0.1916 C   0  0  0  0  0
   -0.6181    2.9685    1.1761 C   0  0  0  0  0
    0.4781    3.9495    0.7444 C   0  0  0  0  0
    1.0322    3.2176   -0.4861 C   0  0  0  0  0
    0.0227    2.1235   -0.7892 O   0  0  0  0  0
    1.3157    4.0258   -1.7346 C   0  0  0  0  0
    1.8606    3.1003   -2.6572 O   0  0  0  0  0
    3.4645    3.1429   -2.9792 P   0  0  0  0  0
    3.6138    2.5905   -4.3607 O   0  0  0  0  0
    3.9397    4.5187   -2.5835 O   0  0  0  0  0
    3.9886    2.1015   -1.8743 O   0  0  0  0  0
    3.6904    0.5550   -1.7103 P   0  0  0  0  0
    2.1456    0.3912   -1.5488 O   0  0  0  0  0
    4.3477   -0.4114   -2.6241 O   0  0  0  0  0
    4.2202    0.2861   -0.1977 O   0  0  0  0  0
    3.4433   -0.2140    1.1012 P   0  0  0  0  0
    2.3073    0.8304    1.2392 O   0  0  0  0  0
    2.3860   -1.2469    0.6194 O   0  0  0  0  0
    4.2011   -0.4964    2.3173 O   0  0  0  0  0
   -0.1462    5.1810    0.4247 O   0  0  0  0  0
   -0.0355    1.6807    1.6370 O   0  0  0  0  0
   -1.1279   -0.4121   -0.9686 N   0  0  0  0  0
   -1.5601   -1.6813   -1.2896 C   0  0  0  0  0
   -2.5348   -2.3566   -0.7046 N   0  0  0  0  0
   -3.4369   -1.6739    0.0334 C   0  0  0  0  0
   -4.3626   -2.3961    0.7496 N   0  0  0  0  0
   -0.3075   -2.6078   -1.9901 Cl  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
   -3.8138    2.8066    0.7842 H   0  0  0  0  0
   -1.6065    3.4930   -0.7811 H   0  0  0  0  0
   -1.3301    3.3539    1.9104 H   0  0  0  0  0
    1.2435    4.1086    1.5097 H   0  0  0  0  0
    1.9395    2.6831   -0.2026 H   0  0  0  0  0
    1.9787    4.8660   -1.5144 H   0  0  0  0  0
    0.3968    4.4223   -2.1751 H   0  0  0  0  0
    0.5496    5.8587    0.2795 H   0  0  0  0  0
    0.4502    1.9425    2.4719 H   0  0  0  0  0
   -4.4949   -3.3578    0.4595 H   0  0  0  0  0
   -5.1719   -1.8946    1.0999 H   0  0  0  0  0
  1  2  2  0  0  0
  1  5  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 46  1  0  0  0
 31 47  1  0  0  0
M  CHG  8  15  -1  19  -1  23  -1  24  -1  33   1  34   1  35   1  36   1
M  END

>  <Chemical Name>
CHEMBL1256935

>  <PubChem CID>
52948498

>  <Formula>
C10H11ClN5Na4O13P3

>  <Molecular Weight>
629.550000

>  <IUPAC Name>
tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-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(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=C(N=C2N)Cl.[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
C1=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=C(N=C2N)Cl.[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C10H15ClN5O13P3.4Na/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21;;;;/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21);;;;/q;4*+1/p-4/t3-,5-,6-,9-;;;;/m1..../s1

>  <InChI Key>
JGKMWMQAWOVZHJ-ZVQJTLEUSA-J

