
 CHEMBL320924

 42 43  0  0  0  0  0  0  0  0999 V2000
   11.8484    1.8941    4.6067 C   0  0  0  0  0
   10.5925    1.4877    5.1979 N   0  0  0  0  0
    9.4200    1.7777    4.5015 C   0  0  0  0  0
    8.2896    1.8221    5.2511 N   0  0  0  0  0
    7.1120    2.0925    4.6484 C   0  0  0  0  0
    6.8806    2.3480    3.3473 N   0  0  0  0  0
    8.0254    2.3248    2.6472 C   0  0  0  0  0
    9.2992    2.0418    3.1196 C   0  0  0  0  0
   10.2166    2.1107    2.0850 N   0  0  0  0  0
    9.5159    2.4378    1.0237 C   0  0  0  0  0
    8.1944    2.6280    1.3250 N   0  0  0  0  0
    7.1695    3.0831    0.4093 C   0  0  0  0  0
    6.9577    4.6130    0.3660 C   0  0  0  0  0
    6.3665    5.1806    1.6636 C   0  0  0  0  0
    5.1362    4.5348    1.9529 O   0  0  0  0  0
    4.4170    4.9530    3.3191 P   0  0  0  0  0
    5.1928    4.8542    4.5848 O   0  0  0  0  0
    3.7605    6.3754    3.0257 O   0  0  0  0  0
    3.1031    4.0463    3.3701 O   0  0  0  0  0
    8.2445    5.3554   -0.0154 C   0  0  0  0  0
    7.9750    6.7351   -0.2120 O   0  0  0  0  0
    9.2270    7.6415   -0.6268 P   0  0  0  0  0
   10.4667    7.4981    0.1840 O   0  0  0  0  0
    9.3936    7.4223   -2.1995 O   0  0  0  0  0
    8.6564    9.1316   -0.5947 O   0  0  0  0  0
   12.6497    1.7570    5.3395 H   0  0  0  0  0
   11.8447    2.9495    4.3141 H   0  0  0  0  0
   12.0947    1.2696    3.7417 H   0  0  0  0  0
   10.4517    1.7371    6.1720 H   0  0  0  0  0
    6.2429    2.1112    5.2992 H   0  0  0  0  0
    9.9199    2.5791    0.0276 H   0  0  0  0  0
    6.2393    2.5630    0.6653 H   0  0  0  0  0
    7.4558    2.7260   -0.5881 H   0  0  0  0  0
    6.2124    4.7994   -0.4208 H   0  0  0  0  0
    6.1677    6.2520    1.5541 H   0  0  0  0  0
    7.0583    5.0552    2.5027 H   0  0  0  0  0
    3.0147    6.2788    2.4081 H   0  0  0  0  0
    3.2112    3.3632    4.0565 H   0  0  0  0  0
    8.6558    4.9448   -0.9448 H   0  0  0  0  0
    8.9976    5.2610    0.7735 H   0  0  0  0  0
    8.6732    7.8757   -2.6771 H   0  0  0  0  0
    8.9225    9.5692    0.2381 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL320924

>  <PubChem CID>
11784264

>  <Formula>
C10H17N5O8P2

>  <Molecular Weight>
397.221000

>  <IUPAC Name>
[2-[[6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate

>  <XlogP>
-2.800

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CNC1=NC=NC2=C1N=CN2CC(COP(=O)(O)O)COP(=O)(O)O

>  <Isomeric SMILES>
CNC1=NC=NC2=C1N=CN2CC(COP(=O)(O)O)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C10H17N5O8P2/c1-11-9-8-10(13-5-12-9)15(6-14-8)2-7(3-22-24(16,17)18)4-23-25(19,20)21/h5-7H,2-4H2,1H3,(H,11,12,13)(H2,16,17,18)(H2,19,20,21)

>  <InChI Key>
MDQIDHFIWVGBNJ-UHFFFAOYSA-N

