
 CHEMBL1084020

 44 45  0  0  0  0  0  0  0  0999 V2000
    2.3199    1.2548    4.4407 C   0  0  0  0  0
    2.9631    2.5270    4.3514 O   0  0  0  0  0
    3.0922    2.8132    2.9885 N   0  0  0  0  0
    4.3939    2.8849    2.5292 C   0  0  0  0  0
    4.6203    3.6714    1.5167 N   0  0  0  0  0
    5.8750    3.7456    0.9614 C   0  0  0  0  0
    6.0952    4.4795   -0.0015 O   0  0  0  0  0
    6.8972    2.9691    1.5124 N   0  0  0  0  0
    6.6705    2.1571    2.5994 C   0  0  0  0  0
    5.4659    2.0753    3.1535 C   0  0  0  0  0
    8.1970    3.0160    0.8492 C   0  0  0  0  0
    8.9539    4.3519    1.0368 C   0  0  0  0  0
   10.3929    3.8924    0.8790 C   0  0  0  0  0
   10.3440    2.5598    1.6312 C   0  0  0  0  0
    9.0600    1.9662    1.3419 O   0  0  0  0  0
   11.4475    1.5628    1.2955 C   0  0  0  0  0
   12.7527    2.1102    1.3642 O   0  0  0  0  0
   13.3876    2.4573    2.7955 P   0  0  0  0  0
   12.5689    3.3757    3.6370 O   0  0  0  0  0
   13.6155    1.0041    3.4196 O   0  0  0  0  0
   14.8441    2.9641    2.4359 O   0  0  0  0  0
   15.9383    3.4035    3.4838 P   0  0  0  0  0
   16.3298    2.4034    4.5156 O   0  0  0  0  0
   17.1569    3.9294    2.5953 O   0  0  0  0  0
   15.4488    4.7797    4.1191 O   0  0  0  0  0
   10.7052    3.7079   -0.5022 O   0  0  0  0  0
    8.8048    4.9088    2.3510 O   0  0  0  0  0
    1.3814    1.2480    3.8777 H   0  0  0  0  0
    2.1001    1.0568    5.4930 H   0  0  0  0  0
    2.9852    0.4666    4.0737 H   0  0  0  0  0
    2.5350    3.6095    2.6832 H   0  0  0  0  0
    7.4983    1.5750    2.9907 H   0  0  0  0  0
    5.2523    1.4460    4.0040 H   0  0  0  0  0
    8.0497    2.8174   -0.2207 H   0  0  0  0  0
    8.6481    5.1029    0.3026 H   0  0  0  0  0
   11.1289    4.5709    1.3220 H   0  0  0  0  0
   10.3442    2.7548    2.7096 H   0  0  0  0  0
   11.3033    1.1706    0.2827 H   0  0  0  0  0
   11.3762    0.6910    1.9568 H   0  0  0  0  0
   14.1648    0.4256    2.8625 H   0  0  0  0  0
   16.9032    4.7154    2.0779 H   0  0  0  0  0
   15.5588    4.7629    5.0910 H   0  0  0  0  0
   10.8553    4.5925   -0.8825 H   0  0  0  0  0
    7.9729    4.5640    2.7230 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  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 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
 26 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1084020

>  <PubChem CID>
45485253

>  <Formula>
C10H17N3O12P2

>  <Molecular Weight>
433.203000

>  <IUPAC Name>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-4.100

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CONC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
CONC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C10H17N3O12P2/c1-22-12-6-2-3-13(10(16)11-6)9-8(15)7(14)5(24-9)4-23-27(20,21)25-26(17,18)19/h2-3,5,7-9,14-15H,4H2,1H3,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1

>  <InChI Key>
GSCCOZXWAPBMKO-ZOQUXTDFSA-N

