
 CHEMBL1784888

 45 46  0  0  0  0  0  0  0  0999 V2000
    2.4598   -0.3130    4.9015 C   0  0  0  0  0
    2.3409    0.6463    3.9809 C   0  0  0  0  0
    1.1087    1.1162    3.5692 N   0  0  0  0  0
   -0.0705    0.6584    4.1423 C   0  0  0  0  0
   -1.1812    1.1058    3.8673 O   0  0  0  0  0
    0.0654   -0.3426    5.0675 N   0  0  0  0  0
    1.2408   -0.8951    5.4833 C   0  0  0  0  0
    1.3016   -1.8141    6.2908 O   0  0  0  0  0
    0.9877    2.1439    2.5381 C   0  0  0  0  0
    0.8477    3.5921    3.0518 C   0  0  0  0  0
    1.3437    4.3600    1.8328 C   0  0  0  0  0
    2.5113    3.4760    1.3833 C   0  0  0  0  0
    2.1164    2.1102    1.6343 O   0  0  0  0  0
    2.9850    3.6428   -0.0541 C   0  0  0  0  0
    1.9632    3.3303   -0.9947 O   0  0  0  0  0
    2.3766    3.4996   -2.5393 P   0  0  0  0  0
    2.9026    4.8418   -2.9208 O   0  0  0  0  0
    3.4996    2.3683   -2.7303 O   0  0  0  0  0
    1.1820    2.9230   -3.3997 O   0  0  0  0  0
   -0.2761    3.5356   -3.4359 P   0  0  0  0  0
   -0.9348    3.7356   -2.1152 O   0  0  0  0  0
   -0.0789    4.9291   -4.2035 O   0  0  0  0  0
   -1.0774    2.6880   -4.5125 O   0  0  0  0  0
   -1.4578    1.1647   -4.3413 P   0  0  0  0  0
   -2.2787    0.7744   -3.1655 O   0  0  0  0  0
   -2.0715    0.7450   -5.7538 O   0  0  0  0  0
   -0.0795    0.3611   -4.3957 O   0  0  0  0  0
    0.2825    4.4922    0.8925 O   0  0  0  0  0
    1.7655    3.8914    4.1770 N   0  0  0  0  0
    1.2752    3.7879    5.3155 N   0  0  0  0  0
    0.8410    3.6891    6.3611 N   0  0  0  0  0
    3.4119   -0.7006    5.2373 H   0  0  0  0  0
    3.2221    1.0868    3.5239 H   0  0  0  0  0
   -0.7838   -0.7120    5.4656 H   0  0  0  0  0
    0.1130    1.9037    1.9193 H   0  0  0  0  0
   -0.1904    3.8272    3.3158 H   0  0  0  0  0
    1.6844    5.3716    2.0761 H   0  0  0  0  0
    3.3711    3.6633    2.0399 H   0  0  0  0  0
    3.8253    2.9628   -0.2303 H   0  0  0  0  0
    3.3222    4.6716   -0.2172 H   0  0  0  0  0
    4.0577    2.5656   -3.5047 H   0  0  0  0  0
   -0.7262    5.5933   -3.8978 H   0  0  0  0  0
   -1.4339    0.8658   -6.4795 H   0  0  0  0  0
   -0.1693   -0.4792   -3.9029 H   0  0  0  0  0
    0.4229    3.8834    0.1385 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  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 34  1  0  0  0
  7  8  2  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 30  2  0  0  0
 30 31  2  0  0  0
M  RAD  1  31   2
M  CHG  2  30   1  31  -1
M  END

>  <Chemical Name>
CHEMBL1784888

>  <PubChem CID>
54584406

>  <Formula>
C9H14N5O14P3

>  <Molecular Weight>
509.153000

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

>  <XlogP>
-4.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=[N+]=[N-]

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=[N+]=[N-]

>  <InChI Std. ID>
InChI=1S/C9H14N5O14P3/c10-13-12-6-7(16)4(26-8(6)14-2-1-5(15)11-9(14)17)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,6-8,16H,3H2,(H,21,22)(H,23,24)(H,11,15,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1

>  <InChI Key>
JKLOYZCVXRYXFE-XVFCMESISA-N

