
 CHEMBL3261370

 64 66  0  0  0  0  0  0  0  0999 V2000
    3.7030   -1.0596   -3.8972 C   0  0  0  0  0
    3.2980   -1.8146   -2.7996 C   0  0  0  0  0
    3.6163   -1.3853   -1.5093 C   0  0  0  0  0
    4.3546   -0.2106   -1.3907 C   0  0  0  0  0
    4.7619    0.5411   -2.4379 N   0  0  0  0  0
    4.4230    0.1008   -3.6675 C   0  0  0  0  0
    3.1836   -2.1548   -0.2927 C   0  0  0  0  0
    4.2414   -3.1499    0.1829 C   0  0  0  0  0
    3.8098   -3.8190    1.4897 C   0  0  0  0  0
    4.7142   -4.8561    1.8871 O   0  0  0  0  0
    5.8956   -4.2466    2.3228 N   0  0  0  0  0
    7.0357   -4.9980    2.1133 C   0  0  0  0  0
    8.0454   -4.7705    2.9054 N   0  0  0  0  0
    9.2312   -5.4406    2.7264 C   0  0  0  0  0
   10.1918   -5.2155    3.4605 O   0  0  0  0  0
    9.3232   -6.3947    1.7104 N   0  0  0  0  0
    8.2523   -6.6454    0.8810 C   0  0  0  0  0
    7.0997   -5.9983    1.0246 C   0  0  0  0  0
   10.6372   -6.9824    1.4478 C   0  0  0  0  0
   11.3657   -7.6605    2.6409 C   0  0  0  0  0
   12.0534   -8.8373    1.9588 C   0  0  0  0  0
   10.9935   -9.2275    0.9334 C   0  0  0  0  0
   10.5554   -7.9699    0.3836 O   0  0  0  0  0
   11.4569  -10.1492   -0.1871 C   0  0  0  0  0
   11.8910  -11.3843    0.3452 O   0  0  0  0  0
   12.3034  -12.5335   -0.6916 P   0  0  0  0  0
   11.3180  -12.8240   -1.7717 O   0  0  0  0  0
   13.6898  -11.9887   -1.2871 O   0  0  0  0  0
   12.7635  -13.7575    0.2035 O   0  0  0  0  0
   11.7754  -14.5492    1.1635 P   0  0  0  0  0
   10.8041  -15.4719    0.5069 O   0  0  0  0  0
   12.7986  -15.3549    2.1004 O   0  0  0  0  0
   11.1558  -13.4696    2.1380 O   0  0  0  0  0
   10.1110  -13.7731    3.2782 P   0  0  0  0  0
   10.4783  -14.8693    4.2195 O   0  0  0  0  0
    9.8776  -12.3817    4.0201 O   0  0  0  0  0
    8.7012  -14.0253    2.5818 O   0  0  0  0  0
   13.2698   -8.3977    1.3406 O   0  0  0  0  0
   10.4683   -8.1497    3.6438 O   0  0  0  0  0
    3.4599   -1.3662   -4.9083 H   0  0  0  0  0
    2.7299   -2.7276   -2.9573 H   0  0  0  0  0
    4.6453    0.1775   -0.4179 H   0  0  0  0  0
    4.7559    0.7260   -4.4910 H   0  0  0  0  0
    2.2469   -2.6835   -0.5111 H   0  0  0  0  0
    2.9455   -1.4452    0.5101 H   0  0  0  0  0
    5.2025   -2.6411    0.3279 H   0  0  0  0  0
    4.4246   -3.9150   -0.5822 H   0  0  0  0  0
    2.8335   -4.2966    1.3501 H   0  0  0  0  0
    3.6977   -3.0874    2.2995 H   0  0  0  0  0
    5.8574   -3.8668    3.2669 H   0  0  0  0  0
    8.3692   -7.3828    0.0933 H   0  0  0  0  0
    6.2420   -6.1672    0.3901 H   0  0  0  0  0
   11.2735   -6.1797    1.0536 H   0  0  0  0  0
   12.0811   -6.9808    3.1164 H   0  0  0  0  0
   12.2878   -9.6582    2.6429 H   0  0  0  0  0
   10.1380   -9.6892    1.4450 H   0  0  0  0  0
   12.2607   -9.6900   -0.7722 H   0  0  0  0  0
   10.6231  -10.3208   -0.8779 H   0  0  0  0  0
   13.9305  -12.4609   -2.1045 H   0  0  0  0  0
   12.3774  -16.1211    2.5349 H   0  0  0  0  0
    9.7021  -12.4930    4.9708 H   0  0  0  0  0
    8.4196  -14.9576    2.6456 H   0  0  0  0  0
   13.0504   -7.9200    0.5207 H   0  0  0  0  0
   10.2055   -7.3652    4.1654 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 51  1  0  0  0
 18 52  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  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 59  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 60  1  0  0  0
 33 34  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 61  1  0  0  0
 37 62  1  0  0  0
 38 63  1  0  0  0
 39 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3261370

>  <PubChem CID>
90656221

>  <Formula>
C17H25N4O15P3

>  <Molecular Weight>
618.321000

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

>  <XlogP>
-4.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1=CC(=CN=C1)CCCONC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CC(=CN=C1)CCCONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C17H25N4O15P3/c22-14-12(10-33-38(28,29)36-39(30,31)35-37(25,26)27)34-16(15(14)23)21-7-5-13(19-17(21)24)20-32-8-2-4-11-3-1-6-18-9-11/h1,3,5-7,9,12,14-16,22-23H,2,4,8,10H2,(H,28,29)(H,30,31)(H,19,20,24)(H2,25,26,27)/t12-,14-,15-,16-/m1/s1

>  <InChI Key>
HSMPKTMBTKQCEP-DTZQCDIJSA-N

