
 CHEMBL503798

 75 78  0  0  0  0  0  0  0  0999 V2000
   10.9206   -1.6106   11.3843 C   0  0  0  0  0
   10.0597   -0.8791   10.6716 C   0  0  0  0  0
    9.5701   -1.2918    9.4448 N   0  0  0  0  0
    9.9727   -2.4917    8.8778 C   0  0  0  0  0
    9.5781   -2.9051    7.7889 O   0  0  0  0  0
   10.8487   -3.2420    9.6214 N   0  0  0  0  0
   11.3749   -2.9038   10.8419 C   0  0  0  0  0
   12.4501   -3.9305   11.6028 S   0  0  0  0  0
    8.7097   -0.4237    8.6319 C   0  0  0  0  0
    7.3030   -0.9872    8.3495 C   0  0  0  0  0
    6.5600    0.2754    7.9500 C   0  0  0  0  0
    7.1873    1.3209    8.8911 C   0  0  0  0  0
    8.4944    0.8396    9.2877 O   0  0  0  0  0
    7.3443    2.7257    8.3166 C   0  0  0  0  0
    8.2690    2.6970    7.2440 O   0  0  0  0  0
    8.6369    4.0705    6.5277 P   0  0  0  0  0
    7.5088    4.9599    6.1305 O   0  0  0  0  0
    9.6207    4.7573    7.5972 O   0  0  0  0  0
    9.6684    3.6415    5.4195 O   0  0  0  0  0
    9.4396    3.0180    3.9954 P   0  0  0  0  0
    8.9030    1.6316    3.9150 O   0  0  0  0  0
    8.4888    4.0626    3.2407 O   0  0  0  0  0
   10.8235    3.2680    3.2479 O   0  0  0  0  0
   12.2156    2.8187    3.8619 P   0  0  0  0  0
   12.4123    1.3470    4.0168 O   0  0  0  0  0
   13.2836    3.4070    2.8248 O   0  0  0  0  0
   12.4696    3.6570    5.1758 O   0  0  0  0  0
   12.6222    5.2130    5.3881 P   0  0  0  0  0
   13.6292    5.9285    4.5562 O   0  0  0  0  0
   11.1514    5.8328    5.2160 O   0  0  0  0  0
   12.8223    5.3748    6.9703 O   0  0  0  0  0
   14.0882    4.9778    7.4868 C   0  0  0  0  0
   14.1288    5.2743    8.9771 C   0  0  0  0  0
   15.4308    4.8633    9.6635 C   0  0  0  0  0
   15.4024    5.7502   10.8947 C   0  0  0  0  0
   14.7879    7.0544   10.3290 C   0  0  0  0  0
   13.9868    6.6964    9.1869 O   0  0  0  0  0
   14.0057    7.8319   11.2931 N   0  0  0  0  0
   12.6513    8.0511   11.1194 C   0  0  0  0  0
   11.9297    8.7847   11.9707 C   0  0  0  0  0
   12.6008    9.3816   13.1403 C   0  0  0  0  0
   11.8399   10.3044   14.3061 S   0  0  0  0  0
   13.9451    9.1311   13.2351 N   0  0  0  0  0
   14.6942    8.3789   12.3651 C   0  0  0  0  0
   15.8891    8.1878   12.5745 O   0  0  0  0  0
   14.5822    5.1151   11.8839 O   0  0  0  0  0
   16.5680    5.1649    8.8539 O   0  0  0  0  0
    6.7822    0.5612    6.5730 O   0  0  0  0  0
    6.6830   -1.5271    9.5281 O   0  0  0  0  0
   11.3035   -1.2722   12.3397 H   0  0  0  0  0
    9.7283    0.0846   11.0479 H   0  0  0  0  0
   11.1405   -4.1138    9.2045 H   0  0  0  0  0
    9.2326   -0.2188    7.6873 H   0  0  0  0  0
    7.3014   -1.7565    7.5720 H   0  0  0  0  0
    5.4786    0.2190    8.1154 H   0  0  0  0  0
    6.5942    1.3707    9.8119 H   0  0  0  0  0
    7.7401    3.3942    9.0885 H   0  0  0  0  0
    6.3815    3.1136    7.9691 H   0  0  0  0  0
   10.0508    5.5399    7.2013 H   0  0  0  0  0
    8.0019    3.6267    2.5162 H   0  0  0  0  0
   14.0721    2.8352    2.7670 H   0  0  0  0  0
   11.2213    6.7312    4.8345 H   0  0  0  0  0
   14.8633    5.5378    6.9538 H   0  0  0  0  0
   14.2245    3.9055    7.3068 H   0  0  0  0  0
   13.2671    4.8095    9.4740 H   0  0  0  0  0
   15.4375    3.7913    9.8855 H   0  0  0  0  0
   16.3945    5.9193   11.3253 H   0  0  0  0  0
   15.5904    7.6986    9.9475 H   0  0  0  0  0
   12.1746    7.6069   10.2500 H   0  0  0  0  0
   10.8700    8.9540   11.8228 H   0  0  0  0  0
   14.4437    9.5213   14.0221 H   0  0  0  0  0
   14.5367    5.7283   12.6400 H   0  0  0  0  0
   17.3588    4.8418    9.3234 H   0  0  0  0  0
    6.0021    0.2753    6.0666 H   0  0  0  0  0
    7.3138   -2.1740    9.8935 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 50  1  0  0  0
  2  3  1  0  0  0
  2 51  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 52  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 54  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 55  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 56  1  0  0  0
 14 15  1  0  0  0
 14 57  1  0  0  0
 14 58  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
 18 59  1  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
 22 60  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 37  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 34 47  1  0  0  0
 34 66  1  0  0  0
 35 36  1  0  0  0
 35 46  1  0  0  0
 35 67  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 68  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  2  0  0  0
 39 69  1  0  0  0
 40 41  1  0  0  0
 40 70  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 44  1  0  0  0
 43 71  1  0  0  0
 44 45  2  0  0  0
 46 72  1  0  0  0
 47 73  1  0  0  0
 48 74  1  0  0  0
 49 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL503798

>  <PubChem CID>
9853990

>  <Formula>
C18H26N4O21P4S2

>  <Molecular Weight>
822.428000

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

>  <XlogP>
-7.9

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
C1=CN(C(=O)NC1=S)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=S)NC4=O)O)O)O)O

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=S)NC4=O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C18H26N4O21P4S2/c23-11-7(39-15(13(11)25)21-3-1-9(48)19-17(21)27)5-37-44(29,30)41-46(33,34)43-47(35,36)42-45(31,32)38-6-8-12(24)14(26)16(40-8)22-4-2-10(49)20-18(22)28/h1-4,7-8,11-16,23-26H,5-6H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,19,27,48)(H,20,28,49)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1

>  <InChI Key>
HIKNCKKYLUUROS-NCOIDOBVSA-N

