
 CHEMBL1094760

 49 49  0  0  0  0  0  0  0  0999 V2000
   -2.1167   -2.9166   -1.4517 C   0  0  0  0  0
   -2.8509   -1.9527   -0.5452 C   0  0  0  0  0
   -3.1125   -0.7486   -1.4624 C   0  0  0  0  0
   -2.1679   -0.8086   -2.5460 O   0  0  0  0  0
   -1.3423   -1.9696   -2.3555 C   0  0  0  0  0
   -0.9934   -2.5130   -3.6492 N   0  0  0  0  0
    0.2837   -2.6742   -4.1221 C   0  0  0  0  0
    0.3002   -3.1574   -5.3482 N   0  0  0  0  0
   -1.0288   -3.3084   -5.6840 C   0  0  0  0  0
   -1.8499   -2.9219   -4.6360 C   0  0  0  0  0
   -3.1932   -2.9426   -4.6154 N   0  0  0  0  0
   -3.6782   -3.3741   -5.7939 C   0  0  0  0  0
   -3.0155   -3.7659   -6.8991 N   0  0  0  0  0
   -1.6660   -3.7525   -6.8575 C   0  0  0  0  0
   -0.9705   -4.1559   -7.9914 N   0  0  0  0  0
   -5.3860   -3.4260   -5.9010 Cl  0  0  0  0  0
   -4.5318   -0.7397   -2.0330 C   0  0  0  0  0
   -5.5023   -0.7857   -1.0015 O   0  0  0  0  0
   -6.0882    0.5671   -0.3909 P   0  0  0  0  0
   -6.0365    1.7970   -1.2210 O   0  0  0  0  0
   -7.5496    0.1632    0.0917 O   0  0  0  0  0
   -5.3372    0.6808    1.0119 O   0  0  0  0  0
   -1.9793   -1.6392    0.5361 O   0  0  0  0  0
   -2.4925   -0.6853    1.7065 P   0  0  0  0  0
   -2.8479    0.7177    1.3385 O   0  0  0  0  0
   -3.7187   -1.4530    2.3735 O   0  0  0  0  0
   -1.3850   -0.8187    2.8445 O   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
   -1.4486   -3.6064   -0.9246 H   0  0  0  0  0
   -2.8433   -3.5109   -2.0157 H   0  0  0  0  0
   -3.7556   -2.4038   -0.1274 H   0  0  0  0  0
   -2.9361    0.1982   -0.9528 H   0  0  0  0  0
   -0.4190   -1.6423   -1.8692 H   0  0  0  0  0
    1.1582   -2.4157   -3.5367 H   0  0  0  0  0
   -1.5292   -4.0696   -8.8310 H   0  0  0  0  0
   -0.0212   -3.7997   -8.0250 H   0  0  0  0  0
   -4.6904   -1.6141   -2.6719 H   0  0  0  0  0
   -4.6832    0.1337   -2.6761 H   0  0  0  0  0
   -8.0489    0.9383    0.4107 H   0  0  0  0  0
   -4.4752    1.1662    0.9447 H   0  0  0  0  0
   -4.5617   -0.9730    2.2122 H   0  0  0  0  0
   -1.4071   -1.7107    3.2405 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 40  1  0  0  0
 22 41  1  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
 26 42  1  0  0  0
 27 43  1  0  0  0
 28 44  1  0  0  0
 28 45  1  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1094760

>  <PubChem CID>
49797717

>  <Formula>
C10H20ClN7O9P2

>  <Molecular Weight>
479.708000

>  <IUPAC Name>
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;azane

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1C(C(OC1N2C=NC3=C2N=C(N=C3N)Cl)COP(=O)(O)O)OP(=O)(O)O.N.N

>  <Isomeric SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N=C3N)Cl)COP(=O)(O)O)OP(=O)(O)O.N.N

>  <InChI Std. ID>
InChI=1S/C10H14ClN5O9P2.2H3N/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(25-27(20,21)22)5(24-6)2-23-26(17,18)19;;/h3-6H,1-2H2,(H2,12,14,15)(H2,17,18,19)(H2,20,21,22);2*1H3/t4-,5+,6+;;/m0../s1

>  <InChI Key>
OOKVOYTVVUNTHY-FVALZTRZSA-N

