
 BDBM50303337

 51 53  0  0  0  0  0  0  0  0999 V2000
    8.1855   -0.6708    2.9128 C   0  0  0  0  0
    7.1736    0.3026    2.6958 O   0  0  0  0  0
    7.6022    1.5394    2.2902 C   0  0  0  0  0
    8.9275    1.9163    2.0672 C   0  0  0  0  0
    9.2351    3.2250    1.6710 C   0  0  0  0  0
    8.2255    4.1661    1.5066 C   0  0  0  0  0
    6.8994    3.7849    1.7067 C   0  0  0  0  0
    6.5884    2.4794    2.0960 C   0  0  0  0  0
    8.4233    5.4794    1.1916 O   0  0  0  0  0
    9.8333    6.1866    0.8111 P   0  0  0  0  0
    9.6090    7.6831    0.6850 O   0  0  0  0  0
   10.9080    5.7458    1.7923 O   0  0  0  0  0
   10.1588    5.5500   -0.6198 O   0  0  0  0  0
    9.4402    5.7731   -2.0327 P   0  0  0  0  0
   10.2832    5.1102   -3.1066 O   0  0  0  0  0
    7.9670    5.4478   -1.9632 O   0  0  0  0  0
    9.6006    7.3791   -2.2341 O   0  0  0  0  0
   10.9190    7.8910   -2.2654 C   0  0  0  0  0
   10.8755    9.3965   -2.4743 C   0  0  0  0  0
   10.2183   10.2288   -1.3548 C   0  0  0  0  0
   10.8654   11.5881   -1.5947 C   0  0  0  0  0
   12.3088   11.1084   -1.8636 C   0  0  0  0  0
   12.2192    9.9229   -2.6680 O   0  0  0  0  0
   13.2399   12.0571   -2.4819 N   0  0  0  0  0
   14.3432   12.4628   -1.7520 C   0  0  0  0  0
   15.2699   13.2815   -2.2561 C   0  0  0  0  0
   15.1099   13.7634   -3.6343 C   0  0  0  0  0
   15.9346   14.5147   -4.1394 O   0  0  0  0  0
   13.9978   13.3285   -4.2877 N   0  0  0  0  0
   13.0369   12.4844   -3.7852 C   0  0  0  0  0
   12.0813   12.1805   -4.4985 O   0  0  0  0  0
   10.2329   12.2845   -2.6740 O   0  0  0  0  0
   10.6168    9.8513   -0.0368 O   0  0  0  0  0
    7.6955   -1.5935    3.2389 H   0  0  0  0  0
    8.8699   -0.3616    3.7101 H   0  0  0  0  0
    8.7272   -0.8927    1.9875 H   0  0  0  0  0
    9.7564    1.2297    2.1908 H   0  0  0  0  0
   10.2744    3.4951    1.5056 H   0  0  0  0  0
    6.1122    4.5163    1.5480 H   0  0  0  0  0
    5.5506    2.2012    2.2452 H   0  0  0  0  0
   11.4708    7.4312   -3.0929 H   0  0  0  0  0
   11.4624    7.6429   -1.3485 H   0  0  0  0  0
   10.3378    9.6011   -3.4098 H   0  0  0  0  0
    9.1264   10.2394   -1.4234 H   0  0  0  0  0
   10.8338   12.2443   -0.7188 H   0  0  0  0  0
   12.7480   10.7788   -0.9122 H   0  0  0  0  0
   14.4414   12.0770   -0.7417 H   0  0  0  0  0
   16.1416   13.6001   -1.7035 H   0  0  0  0  0
   13.8606   13.6322   -5.2375 H   0  0  0  0  0
   10.6366   11.9566   -3.5077 H   0  0  0  0  0
   10.1537    8.9882    0.1921 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 13 14  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 32  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 46  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 49  1  0  0  0
 30 31  2  0  0  0
 32 50  1  0  0  0
 33 51  1  0  0  0
M  CHG  2  12  -1  16  -1
M  END

>  <Chemical Name>
BDBM50303337

>  <PubChem CID>
91933951

>  <Formula>
C16H18N2O13P2-2

>  <Molecular Weight>
508.269000

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

>  <XlogP>
-2.600

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
COC1=CC=C(C=C1)OP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)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/C16H20N2O13P2/c1-27-9-2-4-10(5-3-9)30-33(25,26)31-32(23,24)28-8-11-13(20)14(21)15(29-11)18-7-6-12(19)17-16(18)22/h2-7,11,13-15,20-21H,8H2,1H3,(H,23,24)(H,25,26)(H,17,19,22)/p-2/t11-,13-,14-,15-/m1/s1

>  <InChI Key>
LMTVZQOILPBANZ-NMFUWQPSSA-L

