
 CHEMBL264849

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.8194   -1.7432   -2.3557 C   0  0  0  0  0
    1.4390   -0.4263   -1.9523 C   0  0  0  0  0
    0.2216    0.4149   -1.5544 C   0  0  0  0  0
   -0.9170   -0.1179   -2.2931 O   0  0  0  0  0
   -0.4506   -1.2676   -3.0399 C   0  0  0  0  0
   -1.5094   -2.2477   -3.1346 N   0  0  0  0  0
   -2.0079   -2.7659   -4.3046 C   0  0  0  0  0
   -2.9758   -3.6347   -4.0906 N   0  0  0  0  0
   -3.1099   -3.6664   -2.7266 C   0  0  0  0  0
   -2.2124   -2.8183   -2.1146 C   0  0  0  0  0
   -2.0674   -2.5657   -0.7953 N   0  0  0  0  0
   -2.9165   -3.2225   -0.0457 C   0  0  0  0  0
   -3.8427   -4.1190   -0.5377 N   0  0  0  0  0
   -4.0206   -4.4063   -1.8821 C   0  0  0  0  0
   -4.8761   -5.1982   -2.2703 O   0  0  0  0  0
   -2.9299   -3.0086    1.2941 N   0  0  0  0  0
   -0.0733    0.3359   -0.0518 C   0  0  0  0  0
   -0.9814    1.3619    0.3265 O   0  0  0  0  0
   -2.5505    1.0636    0.2560 P   0  0  0  0  0
   -3.0404   -0.1714    0.9346 O   0  0  0  0  0
   -3.1842    2.4023    0.8567 O   0  0  0  0  0
   -2.9145    1.2267   -1.2877 O   0  0  0  0  0
    2.0734    0.1103   -3.1124 O   0  0  0  0  0
    3.0856    1.3376   -2.9204 P   0  0  0  0  0
    2.5057    2.6156   -2.4341 O   0  0  0  0  0
    4.2597    0.7605   -2.0080 O   0  0  0  0  0
    3.7959    1.4472   -4.3428 O   0  0  0  0  0
    1.4413   -2.3411   -3.0308 H   0  0  0  0  0
    0.6017   -2.3423   -1.4640 H   0  0  0  0  0
    2.1799   -0.5401   -1.1559 H   0  0  0  0  0
    0.3146    1.4606   -1.8583 H   0  0  0  0  0
   -0.2324   -0.9156   -4.0560 H   0  0  0  0  0
   -1.6370   -2.4745   -5.2785 H   0  0  0  0  0
   -4.4489   -4.6140    0.0945 H   0  0  0  0  0
   -3.8395   -3.0942    1.7306 H   0  0  0  0  0
   -2.5669   -2.0677    1.4842 H   0  0  0  0  0
    0.8428    0.5058    0.5218 H   0  0  0  0  0
   -0.4754   -0.6395    0.2377 H   0  0  0  0  0
   -4.1541    2.3392    0.8849 H   0  0  0  0  0
   -2.4451    0.5594   -1.8311 H   0  0  0  0  0
    4.9228    1.4478   -1.8225 H   0  0  0  0  0
    3.2599    1.9608   -4.9742 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 17  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  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  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 39  1  0  0  0
 22 40  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 41  1  0  0  0
 27 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL264849

>  <PubChem CID>
136180350

>  <Formula>
C10H15N5O10P2

>  <Molecular Weight>
427.203000

>  <IUPAC Name>
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

>  <XlogP>
-4.100

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)OP(=O)(O)O

>  <Isomeric SMILES>
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(16)14-10)12-3-15(8)6-1-4(25-27(20,21)22)5(24-6)2-23-26(17,18)19/h3-6H,1-2H2,(H2,17,18,19)(H2,20,21,22)(H3,11,13,14,16)

>  <InChI Key>
HLOADLNVPDIIIB-UHFFFAOYSA-N

