
 BDBM50197975

 57 59  0  0  0  0  0  0  0  0999 V2000
    0.5549   10.0936    1.9838 C   0  0  0  0  0
    0.7405    8.7786    1.8505 C   0  0  0  0  0
    0.6341    8.1409    0.6290 N   0  0  0  0  0
    0.3584    8.8450   -0.5348 C   0  0  0  0  0
    0.1871    8.3340   -1.6409 O   0  0  0  0  0
    0.2366   10.2047   -0.3918 N   0  0  0  0  0
    0.2587   10.8911    0.7859 C   0  0  0  0  0
    0.0270   12.0931    0.8627 O   0  0  0  0  0
    0.8997    6.7052    0.4864 C   0  0  0  0  0
    2.1949    6.3691   -0.3042 C   0  0  0  0  0
    2.6320    5.0876    0.3827 C   0  0  0  0  0
    2.2918    5.4369    1.8346 C   0  0  0  0  0
    0.9812    6.0530    1.7820 O   0  0  0  0  0
    2.3411    4.2627    2.8034 C   0  0  0  0  0
    3.5343    3.5082    2.6696 O   0  0  0  0  0
    4.9345    4.2214    3.1397 P   0  0  0  0  0
    5.1106    5.4011    2.2090 O   0  0  0  0  0
    4.8207    4.4356    4.6354 O   0  0  0  0  0
    5.9147    3.0176    2.7732 O   0  0  0  0  0
    7.4846    2.8346    2.9959 P   0  0  0  0  0
    7.8138    1.3595    3.0279 O   0  0  0  0  0
    8.2997    3.7510    2.1144 O   0  0  0  0  0
    7.6382    3.3953    4.4924 O   0  0  0  0  0
    8.8600    3.2343    5.1627 C   0  0  0  0  0
   10.0169    4.1545    4.6783 C   0  0  0  0  0
    9.6178    5.6369    4.8344 C   0  0  0  0  0
    9.1538    5.9070    6.2777 C   0  0  0  0  0
    8.0943    4.8779    6.6775 C   0  0  0  0  0
    8.5968    3.5383    6.5555 O   0  0  0  0  0
    7.6142    5.0712    8.1066 C   0  0  0  0  0
    8.2236    5.6905    8.9718 O   0  0  0  0  0
    6.4268    4.4545    8.3465 O   0  0  0  0  0
   10.3273    5.8383    7.1293 O   0  0  0  0  0
   10.7396    6.5085    4.5734 O   0  0  0  0  0
   10.4964    3.8726    3.3621 O   0  0  0  0  0
    1.8522    3.9831   -0.0998 O   0  0  0  0  0
    3.1998    7.3950   -0.1855 O   0  0  0  0  0
    0.6241   10.6051    2.9332 H   0  0  0  0  0
    0.9796    8.1688    2.7171 H   0  0  0  0  0
    0.0413   10.7251   -1.2297 H   0  0  0  0  0
    0.0366    6.2530   -0.0192 H   0  0  0  0  0
    1.9768    6.2390   -1.3691 H   0  0  0  0  0
    3.6869    4.8580    0.2152 H   0  0  0  0  0
    2.9541    6.2262    2.2035 H   0  0  0  0  0
    1.4972    3.5884    2.6187 H   0  0  0  0  0
    2.2246    4.6087    3.8360 H   0  0  0  0  0
    9.1740    2.1866    5.1123 H   0  0  0  0  0
   10.8809    3.9716    5.3302 H   0  0  0  0  0
    8.8339    5.8952    4.1142 H   0  0  0  0  0
    8.7724    6.9301    6.3683 H   0  0  0  0  0
    7.2113    5.0311    6.0451 H   0  0  0  0  0
    6.0824    4.0125    7.5309 H   0  0  0  0  0
    9.9945    5.8955    8.0497 H   0  0  0  0  0
   11.3455    6.3427    5.3204 H   0  0  0  0  0
    9.7157    3.9436    2.7440 H   0  0  0  0  0
    2.2660    3.1952    0.3071 H   0  0  0  0  0
    3.9454    7.0409    0.3479 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  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
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 35  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 34  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 51  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 52  1  0  0  0
 33 53  1  0  0  0
 34 54  1  0  0  0
 35 55  1  0  0  0
 36 56  1  0  0  0
 37 57  1  0  0  0
M  CHG  2  18  -1  22  -1
M  END

>  <Chemical Name>
BDBM50197975

>  <PubChem CID>
44440208

>  <Formula>
C15H20N2O18P2-2

>  <Molecular Weight>
578.269000

>  <IUPAC Name>
[(2S,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

>  <XlogP>
-6.6

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C(=O)O)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-2/t4-,6-,7-,8-,9-,10+,11-,12-,14+/m1/s1

>  <InChI Key>
HDYANYHVCAPMJV-TVUPIXCLSA-L

