
 CHEMBL594086

 65 67  0  0  0  0  0  0  0  0999 V2000
    4.9055    8.9407   -0.6809 C   0  0  0  0  0
    5.8011    7.8327   -0.7026 O   0  0  0  0  0
    5.1535    6.7688   -0.0523 N   0  0  0  0  0
    6.0575    5.9305    0.5718 C   0  0  0  0  0
    5.9462    4.6556    0.3483 N   0  0  0  0  0
    6.8501    3.7762    0.8960 C   0  0  0  0  0
    6.7697    2.5730    0.6475 O   0  0  0  0  0
    7.8506    4.2733    1.7321 N   0  0  0  0  0
    7.9443    5.6232    1.9979 C   0  0  0  0  0
    7.0953    6.4937    1.4634 C   0  0  0  0  0
    8.8854    3.3835    2.2363 C   0  0  0  0  0
    8.5069    2.2315    3.1971 C   0  0  0  0  0
    9.6554    1.2609    2.9238 C   0  0  0  0  0
    9.8292    1.4186    1.4083 C   0  0  0  0  0
    9.6243    2.8213    1.1311 O   0  0  0  0  0
   11.1798    0.9912    0.8462 C   0  0  0  0  0
   11.5465   -0.2838    1.3354 O   0  0  0  0  0
   12.9894   -0.8321    0.9118 P   0  0  0  0  0
   13.3313   -0.6815   -0.5337 O   0  0  0  0  0
   13.9422    0.0286    1.8797 O   0  0  0  0  0
   13.1019   -2.2834    1.5465 O   0  0  0  0  0
   12.1170   -3.4512    1.1060 P   0  0  0  0  0
   10.6707   -3.2203    1.3861 O   0  0  0  0  0
   12.4684   -3.6650   -0.4351 O   0  0  0  0  0
   12.7419   -4.7675    1.7873 O   0  0  0  0  0
   11.9178   -5.9197    1.8417 C   0  0  0  0  0
   11.7034   -6.5847    0.4655 C   0  0  0  0  0
   13.0470   -7.0833   -0.0750 C   0  0  0  0  0
   13.7248   -8.0118    0.9366 C   0  0  0  0  0
   13.8014   -7.3449    2.3199 C   0  0  0  0  0
   12.4899   -6.8975    2.7393 O   0  0  0  0  0
   14.3200   -8.3235    3.3827 C   0  0  0  0  0
   14.4311   -7.6610    4.6408 O   0  0  0  0  0
   12.9610   -9.2321    0.9762 O   0  0  0  0  0
   12.7921   -7.7772   -1.3066 O   0  0  0  0  0
   11.1009   -5.7282   -0.5174 O   0  0  0  0  0
   10.8268    1.6599    3.6533 O   0  0  0  0  0
    7.2579    1.5852    2.9619 O   0  0  0  0  0
    5.3258    9.7280   -1.3125 H   0  0  0  0  0
    4.8091    9.3248    0.3390 H   0  0  0  0  0
    3.9247    8.6628   -1.0802 H   0  0  0  0  0
    4.5905    6.2230   -0.7046 H   0  0  0  0  0
    8.7468    5.9628    2.6488 H   0  0  0  0  0
    7.1332    7.5648    1.6344 H   0  0  0  0  0
    9.6295    3.9951    2.7647 H   0  0  0  0  0
    8.4929    2.5892    4.2315 H   0  0  0  0  0
    9.4197    0.2279    3.1983 H   0  0  0  0  0
    9.0339    0.8616    0.8966 H   0  0  0  0  0
   11.9524    1.7246    1.1038 H   0  0  0  0  0
   11.1259    0.9636   -0.2484 H   0  0  0  0  0
   13.6835   -0.0662    2.8139 H   0  0  0  0  0
   11.8025   -4.2720   -0.8313 H   0  0  0  0  0
   10.9495   -5.6362    2.2676 H   0  0  0  0  0
   11.0201   -7.4340    0.5862 H   0  0  0  0  0
   13.6967   -6.2354   -0.3167 H   0  0  0  0  0
   14.7226   -8.2871    0.5807 H   0  0  0  0  0
   14.4661   -6.4731    2.2955 H   0  0  0  0  0
   15.3071   -8.7108    3.1125 H   0  0  0  0  0
   13.6372   -9.1675    3.5240 H   0  0  0  0  0
   13.5669   -7.2349    4.7985 H   0  0  0  0  0
   12.2623   -9.1365    1.6517 H   0  0  0  0  0
   12.7584   -8.7300   -1.0795 H   0  0  0  0  0
   11.0831   -6.2818   -1.3301 H   0  0  0  0  0
   11.2497    2.4051    3.1917 H   0  0  0  0  0
    7.0478    1.6321    2.0024 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  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 31  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 36  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 35  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 57  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
 36 63  1  0  0  0
 37 64  1  0  0  0
 38 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL594086

>  <PubChem CID>
46226486

>  <Formula>
C16H27N3O17P2

>  <Molecular Weight>
595.344000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

>  <XlogP>
-6.5

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CONC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O

>  <Isomeric SMILES>
CONC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C16H27N3O17P2/c1-31-18-8-2-3-19(16(26)17-8)14-12(24)10(22)7(33-14)5-32-37(27,28)36-38(29,30)35-15-13(25)11(23)9(21)6(4-20)34-15/h2-3,6-7,9-15,20-25H,4-5H2,1H3,(H,27,28)(H,29,30)(H,17,18,26)/t6-,7-,9-,10-,11+,12-,13-,14-,15-/m1/s1

>  <InChI Key>
IAQWXMSERRVTPN-UFOCRPLYSA-N

