
 CHEMBL3261373

 57 58  0  0  0  0  0  0  0  0999 V2000
    7.3615    8.3720    9.1549 C   0  0  0  0  0
    6.9866    7.3422    8.6678 C   0  0  0  0  0
    6.5149    6.0896    8.0581 C   0  0  0  0  0
    6.8660    6.0414    6.5747 C   0  0  0  0  0
    6.2821    4.7980    5.9039 C   0  0  0  0  0
    6.6591    4.6973    4.5251 O   0  0  0  0  0
    6.0571    5.7596    3.8388 N   0  0  0  0  0
    6.8701    6.3428    2.8841 C   0  0  0  0  0
    6.2911    6.9169    1.8701 N   0  0  0  0  0
    7.0467    7.5186    0.8910 C   0  0  0  0  0
    6.5106    8.1133   -0.0437 O   0  0  0  0  0
    8.4377    7.4634    0.9819 N   0  0  0  0  0
    9.0495    6.8452    2.0492 C   0  0  0  0  0
    8.3420    6.3005    3.0321 C   0  0  0  0  0
    9.2158    8.0264   -0.1251 C   0  0  0  0  0
    9.0405    9.5523   -0.4144 C   0  0  0  0  0
   10.4808   10.0719   -0.3975 C   0  0  0  0  0
   11.1156    9.1036    0.5878 C   0  0  0  0  0
   10.6337    7.8279    0.1223 O   0  0  0  0  0
   12.6304    9.0958    0.6617 C   0  0  0  0  0
   13.0801   10.3151    1.2182 O   0  0  0  0  0
   14.5276   10.3284    1.8962 P   0  0  0  0  0
   14.7901    9.2239    2.8665 O   0  0  0  0  0
   15.5041   10.2341    0.6287 O   0  0  0  0  0
   14.7592   11.7934    2.4445 O   0  0  0  0  0
   13.9364   12.4058    3.6521 P   0  0  0  0  0
   12.4662   12.1551    3.6522 O   0  0  0  0  0
   14.6169   11.7427    4.9455 O   0  0  0  0  0
   14.3826   13.9242    3.7794 O   0  0  0  0  0
   14.0686   15.0133    2.6790 P   0  0  0  0  0
   12.6390   15.3291    2.4147 O   0  0  0  0  0
   14.8859   16.3120    3.1232 O   0  0  0  0  0
   14.8452   14.5579    1.3640 O   0  0  0  0  0
   11.0667    9.9416   -1.7007 O   0  0  0  0  0
    8.2761   10.2433    0.5754 O   0  0  0  0  0
    7.6925    9.2903    9.5847 H   0  0  0  0  0
    5.4288    6.0118    8.1862 H   0  0  0  0  0
    6.9631    5.2341    8.5758 H   0  0  0  0  0
    7.9547    6.0595    6.4359 H   0  0  0  0  0
    6.4919    6.9453    6.0775 H   0  0  0  0  0
    5.1898    4.7639    5.9898 H   0  0  0  0  0
    6.6751    3.9015    6.3973 H   0  0  0  0  0
    5.1267    5.5572    3.4788 H   0  0  0  0  0
   10.1326    6.8100    2.0843 H   0  0  0  0  0
    8.7938    5.8173    3.8856 H   0  0  0  0  0
    8.9746    7.4518   -1.0277 H   0  0  0  0  0
    8.5664    9.7131   -1.3892 H   0  0  0  0  0
   10.5685   11.1138   -0.0763 H   0  0  0  0  0
   10.7177    9.2860    1.5962 H   0  0  0  0  0
   13.0898    8.9432   -0.3196 H   0  0  0  0  0
   12.9451    8.2537    1.2904 H   0  0  0  0  0
   16.1109    9.4762    0.7116 H   0  0  0  0  0
   14.0517   11.0382    5.3168 H   0  0  0  0  0
   14.3313   16.9140    3.6521 H   0  0  0  0  0
   14.3599   14.8190    0.5595 H   0  0  0  0  0
   11.2032    8.9924   -1.8758 H   0  0  0  0  0
    7.3432    9.9880    0.4209 H   0  0  0  0  0
  1  2  3  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  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 52  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 53  1  0  0  0
 29 30  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 54  1  0  0  0
 33 55  1  0  0  0
 34 56  1  0  0  0
 35 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3261373

>  <PubChem CID>
90656224

>  <Formula>
C14H22N3O15P3

>  <Molecular Weight>
565.257000

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

>  <XlogP>
-4.200

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C#CCCCONC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C#CCCCONC1=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/C14H22N3O15P3/c1-2-3-4-7-28-16-10-5-6-17(14(20)15-10)13-12(19)11(18)9(30-13)8-29-34(24,25)32-35(26,27)31-33(21,22)23/h1,5-6,9,11-13,18-19H,3-4,7-8H2,(H,24,25)(H,26,27)(H,15,16,20)(H2,21,22,23)/t9-,11-,12-,13-/m1/s1

>  <InChI Key>
CYLHTYSEZSCXEN-OJAKKHQRSA-N

