
 BDBM50303336

 53 55  0  0  0  0  0  0  0  0999 V2000
    5.3561   -7.2330    8.4046 C   0  0  0  0  0
    4.6466   -6.7107    9.6537 C   0  0  0  0  0
    5.2743   -5.4155   10.1772 C   0  0  0  0  0
    5.3504   -4.3456    9.0821 C   0  0  0  0  0
    6.1695   -4.8928    7.9092 C   0  0  0  0  0
    5.5341   -6.1587    7.3333 C   0  0  0  0  0
    4.0199   -4.0489    8.6893 O   0  0  0  0  0
    3.7527   -2.6995    7.8259 P   0  0  0  0  0
    4.4171   -1.5362    8.5206 O   0  0  0  0  0
    4.1453   -3.0229    6.3952 O   0  0  0  0  0
    2.1612   -2.6330    7.8816 O   0  0  0  0  0
    1.0932   -2.4750    9.0494 P   0  0  0  0  0
    1.3640   -3.3625   10.2474 O   0  0  0  0  0
    0.6647   -1.0399    9.2449 O   0  0  0  0  0
   -0.1820   -3.1773    8.2830 O   0  0  0  0  0
   -0.0549   -4.5322    7.8818 C   0  0  0  0  0
   -0.0528   -5.4834    9.0700 C   0  0  0  0  0
   -1.1111   -5.1770   10.1353 C   0  0  0  0  0
   -1.0771   -6.4666   10.9341 C   0  0  0  0  0
   -0.8796   -7.5168    9.8087 C   0  0  0  0  0
   -0.2949   -6.8527    8.6629 O   0  0  0  0  0
   -0.0849   -8.6815   10.2082 N   0  0  0  0  0
    1.2258   -8.8356    9.7951 C   0  0  0  0  0
    1.9879   -9.8471   10.2111 C   0  0  0  0  0
    1.4207  -10.8162   11.1597 C   0  0  0  0  0
    2.0644  -11.7877   11.5433 O   0  0  0  0  0
    0.1411  -10.5708   11.5623 N   0  0  0  0  0
   -0.6661   -9.5544   11.1153 C   0  0  0  0  0
   -1.8302   -9.4891   11.5060 O   0  0  0  0  0
   -0.0015   -6.4597   11.8933 O   0  0  0  0  0
   -2.4121   -4.9884    9.5583 O   0  0  0  0  0
    6.3414   -7.6224    8.6869 H   0  0  0  0  0
    4.7891   -8.0735    7.9873 H   0  0  0  0  0
    4.6744   -7.4755   10.4375 H   0  0  0  0  0
    3.5904   -6.5331    9.4233 H   0  0  0  0  0
    4.6730   -5.0486   11.0169 H   0  0  0  0  0
    6.2803   -5.6252   10.5619 H   0  0  0  0  0
    5.8288   -3.4497    9.4926 H   0  0  0  0  0
    6.2622   -4.1434    7.1177 H   0  0  0  0  0
    7.1897   -5.1173    8.2462 H   0  0  0  0  0
    4.5592   -5.9157    6.8924 H   0  0  0  0  0
    6.1586   -6.5469    6.5210 H   0  0  0  0  0
    0.8416   -4.6768    7.2695 H   0  0  0  0  0
   -0.9000   -4.7607    7.2224 H   0  0  0  0  0
    0.9465   -5.4998    9.5160 H   0  0  0  0  0
   -0.8845   -4.3006   10.7466 H   0  0  0  0  0
   -2.0043   -6.6616   11.4830 H   0  0  0  0  0
   -1.8611   -7.8747    9.4718 H   0  0  0  0  0
    1.6255   -8.0947    9.1066 H   0  0  0  0  0
    3.0122   -9.9821    9.8912 H   0  0  0  0  0
   -0.2698  -11.2089   12.2217 H   0  0  0  0  0
    0.5847   -5.6980   11.6920 H   0  0  0  0  0
   -2.3504   -4.1147    9.1177 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 30  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 48  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
M  CHG  2  10  -1  14  -1
M  END

>  <Chemical Name>
BDBM50303336

>  <PubChem CID>
91933950

>  <Formula>
C15H22N2O12P2-2

>  <Molecular Weight>
484.291000

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

>  <XlogP>
-2.500

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1CCC(CC1)OP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O

>  <Isomeric SMILES>
C1CCC(CC1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O

>  <InChI Std. ID>
InChI=1S/C15H24N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h6-7,9-10,12-14,19-20H,1-5,8H2,(H,22,23)(H,24,25)(H,16,18,21)/p-2/t10-,12-,13-,14-/m1/s1

>  <InChI Key>
ZKANYWGCBDYGBM-FMKGYKFTSA-L

