
 CHEMBL1094760

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.6101   -1.1949   -0.3521 C   0  0  0  0  0
   -1.0398    0.1032    0.2972 C   0  0  0  0  0
   -0.0712    1.1276   -0.3001 C   0  0  0  0  0
    1.1383    0.4064   -0.6269 O   0  0  0  0  0
    0.8951   -1.0044   -0.4542 C   0  0  0  0  0
    1.5137   -1.7289   -1.5429 N   0  0  0  0  0
    1.7930   -1.2509   -2.7963 C   0  0  0  0  0
    2.4051   -2.1451   -3.5439 N   0  0  0  0  0
    2.5501   -3.2444   -2.7241 C   0  0  0  0  0
    1.9781   -3.0130   -1.4825 C   0  0  0  0  0
    1.9134   -3.8669   -0.4475 N   0  0  0  0  0
    2.5056   -5.0360   -0.7684 C   0  0  0  0  0
    3.1014   -5.4061   -1.9196 N   0  0  0  0  0
    3.1474   -4.5019   -2.9217 C   0  0  0  0  0
    3.7788   -4.8606   -4.1045 N   0  0  0  0  0
    2.4880   -6.2238    0.4641 Cl  0  0  0  0  0
   -0.5960    1.8165   -1.5655 C   0  0  0  0  0
   -0.9240    0.8618   -2.5658 O   0  0  0  0  0
   -1.3709    1.4416   -3.9861 P   0  0  0  0  0
   -2.5692    2.3225   -4.0056 O   0  0  0  0  0
   -0.0548    2.0241   -4.6648 O   0  0  0  0  0
   -1.5973    0.1343   -4.8733 O   0  0  0  0  0
   -0.8224   -0.0487    1.7013 O   0  0  0  0  0
   -1.4203    1.0646    2.6812 P   0  0  0  0  0
   -0.9497    2.4631    2.5016 O   0  0  0  0  0
   -2.9969    0.8477    2.6509 O   0  0  0  0  0
   -1.0859    0.4935    4.1334 O   0  0  0  0  0
   -0.8625   -2.0859    0.2325 H   0  0  0  0  0
   -1.0673   -1.3055   -1.3414 H   0  0  0  0  0
   -2.0948    0.3362    0.1231 H   0  0  0  0  0
    0.2161    1.8974    0.4188 H   0  0  0  0  0
    1.3957   -1.3020    0.4749 H   0  0  0  0  0
    1.5408   -0.2443   -3.1006 H   0  0  0  0  0
    3.8480   -5.8614   -4.2311 H   0  0  0  0  0
    3.5127   -4.2958   -4.9034 H   0  0  0  0  0
    0.1780    2.4805   -1.9650 H   0  0  0  0  0
   -1.4872    2.4080   -1.3316 H   0  0  0  0  0
    0.5260    1.3080   -4.9802 H   0  0  0  0  0
   -2.5425    0.0519   -5.1036 H   0  0  0  0  0
   -3.2475    0.1050    3.2298 H   0  0  0  0  0
   -0.2298    0.8393    4.4502 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 33  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 34  1  0  0  0
 15 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  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 38  1  0  0  0
 22 39  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 40  1  0  0  0
 27 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1094760

>  <PubChem CID>
10671020

>  <Formula>
C10H14ClN5O9P2

>  <Molecular Weight>
445.646000

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

>  <XlogP>
-2.000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

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

>  <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

>  <InChI Std. ID>
InChI=1S/C10H14ClN5O9P2/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)/t4-,5+,6+/m0/s1

>  <InChI Key>
FCTUCHUTNSXNIZ-KVQBGUIXSA-N

