
 CHEMBL55804

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.8183   -0.5758   -0.3089 C   0  0  0  0  0
   -0.7145    0.7629    0.4059 C   0  0  0  0  0
    0.6765    1.1577    0.3920 O   0  0  0  0  0
    1.4740    0.0677   -0.1067 C   0  0  0  0  0
    0.5642   -1.1649   -0.1658 C   0  0  0  0  0
    0.8409   -2.0838   -1.2059 O   0  0  0  0  0
    2.0497   -3.1000   -0.9638 P   0  0  0  0  0
    3.2603   -2.5215   -0.3213 O   0  0  0  0  0
    1.3759   -4.3218   -0.1982 O   0  0  0  0  0
    2.3179   -3.7371   -2.3983 O   0  0  0  0  0
    2.1178    0.4642   -1.3449 N   0  0  0  0  0
    3.4676    0.3495   -1.5818 C   0  0  0  0  0
    3.7896    0.6912   -2.8104 N   0  0  0  0  0
    2.6027    1.1005   -3.3785 C   0  0  0  0  0
    1.5481    0.9591   -2.4879 C   0  0  0  0  0
    0.2564    1.2387   -2.7275 N   0  0  0  0  0
    0.0812    1.6989   -3.9821 C   0  0  0  0  0
    1.0055    1.8713   -4.9507 N   0  0  0  0  0
    2.2937    1.5877   -4.6599 C   0  0  0  0  0
    3.2471    1.7650   -5.6541 N   0  0  0  0  0
   -1.1918    0.6922    1.8604 C   0  0  0  0  0
   -1.2711    2.0109    2.3871 O   0  0  0  0  0
   -1.5309    2.1364    3.9564 P   0  0  0  0  0
   -2.7002    1.3940    4.5008 O   0  0  0  0  0
   -0.1215    1.8123    4.6256 O   0  0  0  0  0
   -1.6286    3.7084    4.2110 O   0  0  0  0  0
   -1.5961   -1.2303    0.0991 H   0  0  0  0  0
   -1.0734   -0.4377   -1.3644 H   0  0  0  0  0
   -1.2827    1.5355   -0.1239 H   0  0  0  0  0
    2.2729   -0.0984    0.6253 H   0  0  0  0  0
    0.6079   -1.6874    0.7993 H   0  0  0  0  0
    0.7815   -4.8159   -0.7912 H   0  0  0  0  0
    2.9484   -3.1984   -2.9142 H   0  0  0  0  0
    4.1627   -0.0082   -0.8303 H   0  0  0  0  0
   -0.9376    1.9608   -4.2535 H   0  0  0  0  0
    2.8445    1.7512   -6.5812 H   0  0  0  0  0
    4.1010    1.2422   -5.4963 H   0  0  0  0  0
   -0.4912    0.1093    2.4684 H   0  0  0  0  0
   -2.1866    0.2392    1.9200 H   0  0  0  0  0
    0.5203    2.5127    4.4098 H   0  0  0  0  0
   -2.5575    4.0022    4.1665 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 21  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
 14 15  2  0  0  0
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 15 16  1  0  0  0
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 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
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 20 37  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL55804

>  <PubChem CID>
13830884

>  <Formula>
C10H15N5O9P2

>  <Molecular Weight>
411.204000

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

>  <XlogP>
-3.400

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1C(OC(C1OP(=O)(O)O)N2C=NC3=C2N=CN=C3N)COP(=O)(O)O

>  <Isomeric SMILES>
C1C(OC(C1OP(=O)(O)O)N2C=NC3=C2N=CN=C3N)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C10H15N5O9P2/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(24-26(19,20)21)1-5(23-10)2-22-25(16,17)18/h3-6,10H,1-2H2,(H2,11,12,13)(H2,16,17,18)(H2,19,20,21)

>  <InChI Key>
BSJXUNIJZGLCLW-UHFFFAOYSA-N

