
 CHEMBL1096742

 60 63  0  0  0  0  0  0  0  0999 V2000
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    0.5122   -1.6129   -0.3899 H   0  0  0  0  0
    5.0724    0.9498    0.0935 H   0  0  0  0  0
    3.5173   -5.2958    0.3273 H   0  0  0  0  0
    6.6623   -3.4199   -0.3182 H   0  0  0  0  0
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    9.5753   -5.2004    1.2540 H   0  0  0  0  0
    5.2138   -5.0243    2.6528 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
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  3 42  1  0  0  0
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  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1096742

>  <PubChem CID>
44755067

>  <Formula>
C15H24N5O13P3

>  <Molecular Weight>
575.300000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-3.800

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1CCC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1CCC(C1)NC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C15H24N5O13P3/c21-11-9(5-30-35(26,27)33-36(28,29)32-34(23,24)25)31-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-22H,1-5H2,(H,26,27)(H,28,29)(H,16,17,19)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

>  <InChI Key>
RWZLJUJUYOASCF-SDBHATRESA-N

