
 CHEMBL44317

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.9687   -1.5428    0.6209 C   0  0  0  0  0
    2.3624   -0.2541    1.0909 O   0  0  0  0  0
    3.0071   -0.4512    2.3152 N   0  0  0  0  0
    4.4053   -0.3000    2.3944 C   0  0  0  0  0
    4.9215    0.0658    3.5998 N   0  0  0  0  0
    6.2594    0.1743    3.7238 C   0  0  0  0  0
    7.2033   -0.0333    2.7886 N   0  0  0  0  0
    6.6556   -0.3747    1.6103 C   0  0  0  0  0
    5.3030   -0.5257    1.3307 C   0  0  0  0  0
    5.1232   -0.8976    0.0113 N   0  0  0  0  0
    6.3339   -0.9763   -0.4901 C   0  0  0  0  0
    7.2957   -0.6559    0.4337 N   0  0  0  0  0
    8.7120   -0.7128    0.1672 C   0  0  0  0  0
    9.6087    0.3610    0.7760 C   0  0  0  0  0
   10.9222   -0.3810    0.8870 C   0  0  0  0  0
   10.4381   -1.7692    1.3098 C   0  0  0  0  0
    9.2037   -1.9957    0.6020 O   0  0  0  0  0
   11.4011   -2.9150    1.0329 C   0  0  0  0  0
   12.5624   -2.7806    1.8293 O   0  0  0  0  0
   13.7032   -3.8811    1.6022 P   0  0  0  0  0
   13.2856   -5.3088    1.6090 O   0  0  0  0  0
   14.4255   -3.4117    0.2563 O   0  0  0  0  0
   14.7993   -3.5195    2.7012 O   0  0  0  0  0
   11.5285   -0.4218   -0.4006 O   0  0  0  0  0
   12.5982    0.7148   -0.7441 P   0  0  0  0  0
   12.1296    2.1175   -0.5709 O   0  0  0  0  0
   13.9133    0.3138    0.0547 O   0  0  0  0  0
   13.0215    0.4136   -2.2514 O   0  0  0  0  0
    1.5683   -1.4296   -0.3901 H   0  0  0  0  0
    1.1850   -1.9543    1.2646 H   0  0  0  0  0
    2.8175   -2.2336    0.5792 H   0  0  0  0  0
    2.5926    0.0788    3.0783 H   0  0  0  0  0
    6.6198    0.4666    4.7063 H   0  0  0  0  0
    6.5726   -1.2701   -1.5048 H   0  0  0  0  0
    8.8337   -0.6912   -0.9238 H   0  0  0  0  0
    9.2901    0.6701    1.7739 H   0  0  0  0  0
    9.6426    1.2514    0.1419 H   0  0  0  0  0
   11.6115    0.0547    1.6169 H   0  0  0  0  0
   10.1939   -1.7486    2.3798 H   0  0  0  0  0
   11.6752   -2.9532   -0.0287 H   0  0  0  0  0
   10.9138   -3.8671    1.2655 H   0  0  0  0  0
   15.0674   -4.0907   -0.0276 H   0  0  0  0  0
   14.5573   -3.8781    3.5744 H   0  0  0  0  0
   14.2507   -0.5595   -0.2204 H   0  0  0  0  0
   12.6592    1.1025   -2.8416 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
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 44  1  0  0  0
 28 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL44317

>  <PubChem CID>
44289433

>  <Formula>
C11H17N5O10P2

>  <Molecular Weight>
441.230000

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

>  <XlogP>
-2.900

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CONC1=NC=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O

>  <Isomeric SMILES>
CONC1=NC=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C11H17N5O10P2/c1-23-15-10-9-11(13-4-12-10)16(5-14-9)8-2-6(26-28(20,21)22)7(25-8)3-24-27(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,15)(H2,17,18,19)(H2,20,21,22)

>  <InChI Key>
CJJFDBWBZJGYIY-UHFFFAOYSA-N

