
 CHEMBL288993

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.6657   -1.0392   -0.3537 C   0  0  0  0  0
    0.3297    0.2665    0.3655 C   0  0  0  0  0
    0.5747    1.4223   -0.6150 C   0  0  0  0  0
    2.1008    0.9439   -1.5037 S   0  0  0  0  0
    1.9914   -0.8346   -1.0907 C   0  0  0  0  0
    2.1365   -1.7209   -2.2340 N   0  0  0  0  0
    1.7415   -1.5003   -3.5292 C   0  0  0  0  0
    2.0461   -2.5093   -4.3197 N   0  0  0  0  0
    2.6512   -3.4314   -3.4936 C   0  0  0  0  0
    2.6846   -2.9762   -2.1859 C   0  0  0  0  0
    3.1550   -3.6306   -1.1113 N   0  0  0  0  0
    3.6293   -4.8445   -1.4611 C   0  0  0  0  0
    3.6701   -5.4124   -2.6875 N   0  0  0  0  0
    3.1955   -4.7018   -3.7362 C   0  0  0  0  0
    3.2491   -5.2742   -5.0011 N   0  0  0  0  0
   -0.5807    1.6663   -1.5966 C   0  0  0  0  0
   -0.9014    0.5033   -2.3412 O   0  0  0  0  0
   -2.0276    0.6392   -3.4683 P   0  0  0  0  0
   -3.3834    1.0506   -3.0163 O   0  0  0  0  0
   -1.3743    1.5682   -4.5843 O   0  0  0  0  0
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    1.1941    0.3609    1.4987 O   0  0  0  0  0
    0.7558    1.2195    2.7706 P   0  0  0  0  0
    1.7137    1.2243    3.9117 O   0  0  0  0  0
    0.4477    2.6955    2.2563 O   0  0  0  0  0
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    0.7678   -1.8657    0.3610 H   0  0  0  0  0
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   -0.7090    0.2479    0.7109 H   0  0  0  0  0
    0.7930    2.3580   -0.0966 H   0  0  0  0  0
    2.8297   -1.0404   -0.4141 H   0  0  0  0  0
    1.2458   -0.5922   -3.8501 H   0  0  0  0  0
    4.0304   -5.4490   -0.6518 H   0  0  0  0  0
    3.3011   -6.2830   -4.9658 H   0  0  0  0  0
    2.6047   -4.8520   -5.6597 H   0  0  0  0  0
   -0.3233    2.4794   -2.2855 H   0  0  0  0  0
   -1.4713    1.9738   -1.0377 H   0  0  0  0  0
   -1.9638    1.6628   -5.3547 H   0  0  0  0  0
   -2.4754   -1.4620   -3.6692 H   0  0  0  0  0
    0.8687    3.3475    2.8493 H   0  0  0  0  0
   -0.6146    0.2069    4.0597 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 13 14  2  0  0  0
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 18 19  2  0  0  0
 20 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL288993

>  <PubChem CID>
44289593

>  <Formula>
C10H15N5O8P2S

>  <Molecular Weight>
427.265000

>  <IUPAC Name>
[5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)thiolan-3-yl] dihydrogen phosphate

>  <XlogP>
-2.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1C(C(SC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)OP(=O)(O)O

>  <Isomeric SMILES>
C1C(C(SC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C10H15N5O8P2S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(23-25(19,20)21)6(26-7)2-22-24(16,17)18/h3-7H,1-2H2,(H2,11,12,13)(H2,16,17,18)(H2,19,20,21)

>  <InChI Key>
HEYHWCIASKGSFO-UHFFFAOYSA-N

