
 CHEMBL274496

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.2451   11.7180    0.9949 C   0  0  0  0  0
   -0.1003   10.3431    1.4250 N   0  0  0  0  0
    0.4682    9.4876    0.4758 C   0  0  0  0  0
    0.2699    9.6940   -0.8519 N   0  0  0  0  0
    0.8278    8.8318   -1.7215 C   0  0  0  0  0
    1.6043    7.7605   -1.4777 N   0  0  0  0  0
    1.7777    7.6010   -0.1561 C   0  0  0  0  0
    1.2626    8.3870    0.8592 C   0  0  0  0  0
    1.6719    7.9180    2.0930 N   0  0  0  0  0
    2.4138    6.8623    1.8257 C   0  0  0  0  0
    2.5163    6.6430    0.4798 N   0  0  0  0  0
    3.2529    5.5764   -0.1710 C   0  0  0  0  0
    4.7027    5.9187   -0.3535 C   0  0  0  0  0
    5.3946    5.7808   -1.7047 C   0  0  0  0  0
    5.1611    7.1540   -1.1096 C   0  0  0  0  0
    6.2813    8.0026   -0.5890 C   0  0  0  0  0
    7.3886    7.2032   -0.2139 O   0  0  0  0  0
    8.5897    7.9723    0.5020 P   0  0  0  0  0
    9.1018    9.2031   -0.1577 O   0  0  0  0  0
    8.1435    8.1317    2.0234 O   0  0  0  0  0
    9.7343    6.8691    0.6542 O   0  0  0  0  0
    4.6787    5.3993   -2.9627 C   0  0  0  0  0
    4.1859    4.0809   -2.8195 O   0  0  0  0  0
    3.4563    3.4679   -4.1027 P   0  0  0  0  0
    2.3771    4.2812   -4.7235 O   0  0  0  0  0
    4.6352    3.0704   -5.0986 O   0  0  0  0  0
    2.9547    2.0407   -3.5966 O   0  0  0  0  0
    0.5496    9.1696   -3.3754 Cl  0  0  0  0  0
   -0.6341   12.3163    1.8244 H   0  0  0  0  0
   -0.9544   11.8081    0.1653 H   0  0  0  0  0
    0.7181   12.1467    0.6967 H   0  0  0  0  0
    0.3513   10.2115    2.3286 H   0  0  0  0  0
    2.8984    6.2321    2.5611 H   0  0  0  0  0
    2.7402    5.3580   -1.1119 H   0  0  0  0  0
    3.1572    4.6830    0.4573 H   0  0  0  0  0
    5.2788    5.6335    0.5223 H   0  0  0  0  0
    6.3956    5.3617   -1.6916 H   0  0  0  0  0
    4.4036    7.7817   -1.5690 H   0  0  0  0  0
    5.9301    8.5750    0.2765 H   0  0  0  0  0
    6.5970    8.7056   -1.3669 H   0  0  0  0  0
    8.1350    7.2644    2.4649 H   0  0  0  0  0
   10.4722    7.0815    0.0508 H   0  0  0  0  0
    5.3727    5.4453   -3.8087 H   0  0  0  0  0
    3.8420    6.0756   -3.1697 H   0  0  0  0  0
    4.2813    2.7182   -5.9343 H   0  0  0  0  0
    2.0890    2.1119   -3.1560 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  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 28  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 33  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 22  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  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 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL274496

>  <PubChem CID>
10994151

>  <Formula>
C12H18ClN5O8P2

>  <Molecular Weight>
457.701000

>  <IUPAC Name>
[(1S,3S)-2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(phosphonooxymethyl)cyclopropyl]methyl dihydrogen phosphate

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2CC3C(C3COP(=O)(O)O)COP(=O)(O)O)Cl

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2CC3[C@@H]([C@H]3COP(=O)(O)O)COP(=O)(O)O)Cl

>  <InChI Std. ID>
InChI=1S/C12H18ClN5O8P2/c1-14-10-9-11(17-12(13)16-10)18(5-15-9)2-6-7(3-25-27(19,20)21)8(6)4-26-28(22,23)24/h5-8H,2-4H2,1H3,(H,14,16,17)(H2,19,20,21)(H2,22,23,24)/t7-,8-/m0/s1

>  <InChI Key>
HXASCSAZFAJEGQ-YUMQZZPRSA-N

