
 CHEMBL2368315

 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.8396    1.7261    3.9842 C   0  0  0  0  0
   -1.9933    1.5236    2.5592 N   0  0  0  0  0
   -1.4557    2.5019    1.7205 C   0  0  0  0  0
   -2.0849    2.6578    0.5229 N   0  0  0  0  0
   -1.6277    3.5563   -0.3601 C   0  0  0  0  0
   -0.5544    4.3387   -0.2204 N   0  0  0  0  0
    0.0308    4.1913    0.9750 C   0  0  0  0  0
   -0.3385    3.3206    1.9836 C   0  0  0  0  0
    0.5123    3.4540    3.0656 N   0  0  0  0  0
    1.3762    4.3825    2.7108 C   0  0  0  0  0
    1.1190    4.8683    1.4566 N   0  0  0  0  0
    1.9282    5.8148    0.7188 C   0  0  0  0  0
    1.1771    6.7325   -0.2398 C   0  0  0  0  0
    2.1268    7.8993   -0.3498 C   0  0  0  0  0
    2.5163    8.0386    1.1244 C   0  0  0  0  0
    2.6254    6.6866    1.6378 O   0  0  0  0  0
    3.8043    8.8132    1.3923 C   0  0  0  0  0
    4.0522    8.9599    2.7876 O   0  0  0  0  0
    3.1532    9.9715    3.6373 P   0  0  0  0  0
    1.7064    9.6620    3.7903 O   0  0  0  0  0
    3.9364   10.0689    5.0236 O   0  0  0  0  0
    3.4494   11.4069    3.0051 O   0  0  0  0  0
    3.2554    7.5578   -1.1435 O   0  0  0  0  0
    3.1961    7.6532   -2.7390 P   0  0  0  0  0
    4.4968    7.5267   -3.4519 O   0  0  0  0  0
    2.1652    6.5269   -3.2014 O   0  0  0  0  0
    2.4195    8.9993   -3.0912 O   0  0  0  0  0
   -2.3144    3.6572   -1.5568 N   0  0  0  0  0
   -2.4414    0.9829    4.5160 H   0  0  0  0  0
   -2.1875    2.7174    4.2937 H   0  0  0  0  0
   -0.8014    1.5815    4.2992 H   0  0  0  0  0
   -2.9401    1.3348    2.2436 H   0  0  0  0  0
    2.2049    4.7359    3.3127 H   0  0  0  0  0
    2.6875    5.2277    0.1882 H   0  0  0  0  0
    0.2296    7.0700    0.2018 H   0  0  0  0  0
    0.9537    6.2378   -1.1848 H   0  0  0  0  0
    1.6576    8.8123   -0.7265 H   0  0  0  0  0
    1.6808    8.4918    1.6649 H   0  0  0  0  0
    3.7736    9.8022    0.9230 H   0  0  0  0  0
    4.6652    8.2722    0.9859 H   0  0  0  0  0
    3.7667    9.2838    5.5751 H   0  0  0  0  0
    2.9697   12.0994    3.4944 H   0  0  0  0  0
    2.6386    5.7425   -3.5385 H   0  0  0  0  0
    2.5759    9.2524   -4.0206 H   0  0  0  0  0
   -2.8038    2.7899   -1.7333 H   0  0  0  0  0
   -1.6976    3.9973   -2.2787 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 16  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  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
 28 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2368315

>  <PubChem CID>
10789219

>  <Formula>
C11H18N6O9P2

>  <Molecular Weight>
440.246000

>  <IUPAC Name>
[(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

>  <XlogP>
-2.600

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O)N

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C11H18N6O9P2/c1-13-9-8-10(16-11(12)15-9)17(4-14-8)7-2-5(26-28(21,22)23)6(25-7)3-24-27(18,19)20/h4-7H,2-3H2,1H3,(H2,18,19,20)(H2,21,22,23)(H3,12,13,15,16)/t5-,6+,7+/m0/s1

>  <InChI Key>
CZSSROCWQDWVAX-RRKCRQDMSA-N

