
 CHEMBL219779

 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.0773    1.2621    1.4432 C   0  0  0  0  0
   -0.0345    1.8018    2.0806 C   0  0  0  0  0
    1.1881    0.9289    2.2255 C   0  0  0  0  0
    2.1988    1.3140    2.8008 O   0  0  0  0  0
    1.1063   -0.3107    1.6709 N   0  0  0  0  0
    0.0553   -0.8153    0.9552 C   0  0  0  0  0
    0.1412   -1.9208    0.4275 O   0  0  0  0  0
   -1.0702   -0.0067    0.8902 N   0  0  0  0  0
   -2.1878   -0.5008    0.0744 C   0  0  0  0  0
   -2.8688   -1.7775    0.6191 C   0  0  0  0  0
   -4.2046   -1.6903   -0.0939 C   0  0  0  0  0
   -4.5042   -0.1933    0.0915 C   0  0  0  0  0
   -3.2363    0.4923   -0.0421 O   0  0  0  0  0
   -5.5307    0.4241   -0.8537 C   0  0  0  0  0
   -5.1427    0.1912   -2.1978 O   0  0  0  0  0
   -5.8565    1.0417   -3.3555 P   0  0  0  0  0
   -7.3390    0.8598   -3.4268 O   0  0  0  0  0
   -5.3908    2.5428   -3.0741 O   0  0  0  0  0
   -5.0584    0.5919   -4.6439 O   0  0  0  0  0
   -5.4060    1.0516   -6.1157 P   0  0  0  0  0
   -5.6694    2.5122   -6.2611 O   0  0  0  0  0
   -4.0754    0.6304   -6.9088 O   0  0  0  0  0
   -6.4782    0.0482   -6.7028 O   0  0  0  0  0
   -8.0365    0.0652   -6.4433 P   0  0  0  0  0
   -8.7250    1.3830   -6.4589 O   0  0  0  0  0
   -8.6284   -0.9572   -7.5200 O   0  0  0  0  0
   -8.2564   -0.7665   -5.0976 O   0  0  0  0  0
   -4.0246   -2.1040   -1.4480 O   0  0  0  0  0
   -3.1058   -1.7107    2.0382 O   0  0  0  0  0
   -0.0923    3.0649    2.6298 N   0  0  0  0  0
    0.9040    3.7619    2.3435 N   0  0  0  0  0
    1.7816    4.4454    2.0803 N   0  0  0  0  0
   -1.9877    1.8460    1.3278 H   0  0  0  0  0
    1.9261   -0.8888    1.7331 H   0  0  0  0  0
   -1.8100   -0.6782   -0.9411 H   0  0  0  0  0
   -2.3032   -2.6868    0.3950 H   0  0  0  0  0
   -4.9875   -2.3109    0.3545 H   0  0  0  0  0
   -4.8407   -0.0130    1.1208 H   0  0  0  0  0
   -5.5910    1.5019   -0.6775 H   0  0  0  0  0
   -6.5172   -0.0217   -0.6930 H   0  0  0  0  0
   -5.8622    3.2044   -3.6224 H   0  0  0  0  0
   -3.9120    1.2090   -7.6764 H   0  0  0  0  0
   -9.6006   -0.9658   -7.4950 H   0  0  0  0  0
   -8.2354   -0.1699   -4.3089 H   0  0  0  0  0
   -4.5274   -1.5007   -2.0277 H   0  0  0  0  0
   -2.3488   -1.2381    2.4308 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  2  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  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 41  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 42  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 43  1  0  0  0
 27 44  1  0  0  0
 28 45  1  0  0  0
 29 46  1  0  0  0
 30 31  2  0  0  0
 31 32  2  0  0  0
M  RAD  1  32   2
M  CHG  2  31   1  32  -1
M  END

>  <Chemical Name>
CHEMBL219779

>  <PubChem CID>
44420652

>  <Formula>
C9H14N5O15P3

>  <Molecular Weight>
525.152000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-(5-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-5.0

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=[N+]=[N-]

>  <Isomeric SMILES>
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=[N+]=[N-]

>  <InChI Std. ID>
InChI=1S/C9H14N5O15P3/c10-13-12-3-1-14(9(18)11-7(3)17)8-6(16)5(15)4(27-8)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4-6,8,15-16H,2H2,(H,22,23)(H,24,25)(H,11,17,18)(H2,19,20,21)/t4-,5-,6-,8-/m1/s1

>  <InChI Key>
DYVGSULTDVJPTN-UAKXSSHOSA-N

