
 CHEMBL42554

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.8019   -1.6017    0.1093 C   0  0  0  0  0
    1.1249   -0.1466    0.3741 C   0  0  0  0  0
    0.8732    0.4890   -0.9972 C   0  0  0  0  0
    1.1146   -0.5396   -1.9843 O   0  0  0  0  0
    1.3812   -1.7744   -1.2860 C   0  0  0  0  0
    0.8245   -2.8807   -2.0319 N   0  0  0  0  0
   -0.1612   -2.8311   -2.9811 C   0  0  0  0  0
   -0.3811   -4.0102   -3.5266 N   0  0  0  0  0
    0.5105   -4.8575   -2.8991 C   0  0  0  0  0
    1.2589   -4.1758   -1.9551 C   0  0  0  0  0
    2.2184   -4.6760   -1.1604 N   0  0  0  0  0
    2.4043   -5.9897   -1.4039 C   0  0  0  0  0
    1.7691   -6.7754   -2.3013 N   0  0  0  0  0
    0.7964   -6.2243   -3.0621 C   0  0  0  0  0
    0.1549   -7.0297   -3.9973 N   0  0  0  0  0
   -0.5664    0.9871   -1.1659 C   0  0  0  0  0
   -0.8608    1.9778   -0.1851 O   0  0  0  0  0
   -2.2034    2.4683   -0.3269 C   0  0  0  0  0
   -2.4839    3.7991    0.8401 P   0  0  0  0  0
   -3.8602    4.3690    0.9246 O   0  0  0  0  0
   -1.9751    3.2874    2.2752 O   0  0  0  0  0
   -1.3983    4.9380    0.5253 O   0  0  0  0  0
    2.5028   -0.0947    0.7281 O   0  0  0  0  0
    3.1206    1.2618    1.3021 P   0  0  0  0  0
    3.1128    2.4398    0.3921 O   0  0  0  0  0
    2.3677    1.5406    2.6781 O   0  0  0  0  0
    4.5909    0.8686    1.7748 O   0  0  0  0  0
    1.2529   -2.2947    0.8257 H   0  0  0  0  0
   -0.2843   -1.7574    0.1089 H   0  0  0  0  0
    0.5287    0.2755    1.1875 H   0  0  0  0  0
    1.5653    1.3094   -1.1998 H   0  0  0  0  0
    2.4701   -1.9029   -1.2604 H   0  0  0  0  0
   -0.6697   -1.9132   -3.2475 H   0  0  0  0  0
    3.1669   -6.4798   -0.8059 H   0  0  0  0  0
    0.7305   -7.8204   -4.2588 H   0  0  0  0  0
   -0.2676   -6.4953   -4.7488 H   0  0  0  0  0
   -1.2749    0.1538   -1.0787 H   0  0  0  0  0
   -0.6865    1.4086   -2.1715 H   0  0  0  0  0
   -2.9063    1.6533   -0.1261 H   0  0  0  0  0
   -2.3600    2.8414   -1.3447 H   0  0  0  0  0
   -2.2735    3.8660    3.0007 H   0  0  0  0  0
   -1.5942    5.7867    0.9633 H   0  0  0  0  0
    1.6419    2.1806    2.5617 H   0  0  0  0  0
    5.1820    1.6405    1.7563 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 16  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 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 33  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
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 41  1  0  0  0
 22 42  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 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL42554

>  <PubChem CID>
44289637

>  <Formula>
C11H17N5O9P2

>  <Molecular Weight>
425.231000

>  <IUPAC Name>
[5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxymethylphosphonic acid

>  <XlogP>
-3.200

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1C(C(OC1N2C=NC3=C2N=CN=C3N)COCP(=O)(O)O)OP(=O)(O)O

>  <Isomeric SMILES>
C1C(C(OC1N2C=NC3=C2N=CN=C3N)COCP(=O)(O)O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C11H17N5O9P2/c12-10-9-11(14-3-13-10)16(4-15-9)8-1-6(25-27(20,21)22)7(24-8)2-23-5-26(17,18)19/h3-4,6-8H,1-2,5H2,(H2,12,13,14)(H2,17,18,19)(H2,20,21,22)

>  <InChI Key>
GIIWFVBWXMGZIX-UHFFFAOYSA-N

