
 CHEMBL1198849

 49 50  0  0  0  0  0  0  0  0999 V2000
    1.0747    5.8796    2.6975 C   0  0  0  0  0
    1.8294    5.0673    3.5958 O   0  0  0  0  0
    2.8407    5.8564    4.1605 N   0  0  0  0  0
    4.1205    5.5218    3.7629 C   0  0  0  0  0
    4.9795    6.4931    3.6592 N   0  0  0  0  0
    6.2744    6.2354    3.2767 C   0  0  0  0  0
    7.0652    7.1668    3.1414 O   0  0  0  0  0
    6.6763    4.9130    3.0842 N   0  0  0  0  0
    5.7506    3.8898    3.1488 C   0  0  0  0  0
    4.4826    4.1175    3.4802 C   0  0  0  0  0
    8.0318    4.6364    2.5798 C   0  0  0  0  0
    9.2136    5.4669    3.1533 C   0  0  0  0  0
   10.3620    4.4801    3.0217 C   0  0  0  0  0
    9.6577    3.1886    3.4387 C   0  0  0  0  0
    8.3642    3.2362    2.8053 O   0  0  0  0  0
   10.3690    1.8793    3.1030 C   0  0  0  0  0
   10.6738    1.7987    1.7165 O   0  0  0  0  0
   11.3703    0.4565    1.1660 P   0  0  0  0  0
   11.6671    0.4941   -0.2934 O   0  0  0  0  0
   12.7238    0.4067    2.0224 O   0  0  0  0  0
   10.5125   -0.7657    1.6955 O   0  0  0  0  0
   10.7967   -2.2822    1.3372 P   0  0  0  0  0
   10.9988   -2.6310   -0.0956 O   0  0  0  0  0
   12.1127   -2.6216    2.1973 O   0  0  0  0  0
    9.6961   -3.1299    2.1135 O   0  0  0  0  0
    8.1660   -3.1225    1.7141 P   0  0  0  0  0
    7.4669   -1.8095    1.7432 O   0  0  0  0  0
    8.0576   -3.8828    0.3204 O   0  0  0  0  0
    7.5006   -4.1814    2.7077 O   0  0  0  0  0
   10.8198    4.4930    1.6681 O   0  0  0  0  0
    9.0526    5.8062    4.5381 O   0  0  0  0  0
    0.4852    6.6101    3.2593 H   0  0  0  0  0
    0.3897    5.2294    2.1462 H   0  0  0  0  0
    1.7272    6.3857    1.9787 H   0  0  0  0  0
    2.6757    6.8602    4.1889 H   0  0  0  0  0
    6.0844    2.8825    2.9153 H   0  0  0  0  0
    3.7330    3.3415    3.5484 H   0  0  0  0  0
    7.9974    4.7668    1.4901 H   0  0  0  0  0
    9.3855    6.3855    2.5821 H   0  0  0  0  0
   11.2092    4.7033    3.6775 H   0  0  0  0  0
    9.4722    3.2007    4.5213 H   0  0  0  0  0
    9.7217    1.0365    3.3665 H   0  0  0  0  0
   11.2991    1.8095    3.6762 H   0  0  0  0  0
   13.4790    0.1871    1.4435 H   0  0  0  0  0
   12.5216   -3.4507    1.8824 H   0  0  0  0  0
    7.1887   -3.7531   -0.1016 H   0  0  0  0  0
    7.1833   -3.7607    3.5257 H   0  0  0  0  0
   10.9999    3.5707    1.3980 H   0  0  0  0  0
    8.4498    6.5789    4.5370 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 35  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 36  1  0  0  0
 10 37  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  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 44  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 45  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
 30 48  1  0  0  0
 31 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1198849

>  <PubChem CID>
46831692

>  <Formula>
C10H18N3O15P3

>  <Molecular Weight>
513.181000

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

>  <XlogP>
-5.200

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

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

>  <InChI Std. ID>
InChI=1S/C10H18N3O15P3/c1-24-12-6-2-3-13(10(16)11-6)9-8(15)7(14)5(26-9)4-25-30(20,21)28-31(22,23)27-29(17,18)19/h2-3,5,7-9,14-15H,4H2,1H3,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1

>  <InChI Key>
JFCPDJMYRHCAHH-ZOQUXTDFSA-N

