
 CHEMBL1083260

 65 67  0  0  0  0  0  0  0  0999 V2000
    8.0014   15.3429    7.8559 C   0  0  0  0  0
    7.7486   14.3634    6.9852 C   0  0  0  0  0
    6.6605   14.4030    6.1358 N   0  0  0  0  0
    5.8095   15.4964    6.0944 C   0  0  0  0  0
    4.8786   15.6102    5.2987 O   0  0  0  0  0
    6.0580   16.4792    7.0172 N   0  0  0  0  0
    7.0914   16.4958    7.9073 C   0  0  0  0  0
    7.2710   17.4096    8.7036 O   0  0  0  0  0
    6.4425   13.3583    5.1480 C   0  0  0  0  0
    7.1741   13.5661    3.8083 C   0  0  0  0  0
    7.2291   12.1318    3.3116 C   0  0  0  0  0
    7.5447   11.3868    4.6095 C   0  0  0  0  0
    6.8468   12.0676    5.6644 O   0  0  0  0  0
    7.1314    9.9252    4.5570 C   0  0  0  0  0
    7.8399    9.2598    3.5180 O   0  0  0  0  0
    7.5342    7.6831    3.3868 P   0  0  0  0  0
    6.1478    7.3786    2.9423 O   0  0  0  0  0
    8.6525    7.2152    2.3420 O   0  0  0  0  0
    8.0204    7.0865    4.7661 O   0  0  0  0  0
    7.9712    5.5613    5.1670 P   0  0  0  0  0
    7.0979    4.6671    4.3591 O   0  0  0  0  0
    9.5105    5.1190    5.0465 O   0  0  0  0  0
    7.7476    5.5507    6.7371 O   0  0  0  0  0
    6.4311    6.0829    7.4391 P   0  0  0  0  0
    6.0039    7.4731    7.0983 O   0  0  0  0  0
    5.3459    4.9659    7.0836 O   0  0  0  0  0
    6.7331    5.8131    8.9849 O   0  0  0  0  0
    5.8965    6.3614    9.9826 C   0  0  0  0  0
    4.4993    5.7122   10.0090 C   0  0  0  0  0
    4.6665    4.2009   10.2277 C   0  0  0  0  0
    5.4845    3.9213   11.4943 C   0  0  0  0  0
    6.7674    4.7732   11.5471 C   0  0  0  0  0
    6.5112    6.1723   11.2638 O   0  0  0  0  0
    7.4471    4.7022   12.9186 C   0  0  0  0  0
    8.6581    5.4613   12.8911 O   0  0  0  0  0
    4.6455    4.1960   12.6261 O   0  0  0  0  0
    3.3721    3.5888   10.3649 O   0  0  0  0  0
    3.7647    5.9476    8.7872 O   0  0  0  0  0
    8.2269   11.9647    2.3102 O   0  0  0  0  0
    8.5228   14.0427    3.9648 O   0  0  0  0  0
    8.8515   15.3372    8.5240 H   0  0  0  0  0
    8.4076   13.5040    6.9090 H   0  0  0  0  0
    5.4383   17.2725    7.0163 H   0  0  0  0  0
    5.3662   13.2647    4.9530 H   0  0  0  0  0
    6.6569   14.2514    3.1316 H   0  0  0  0  0
    6.2545   11.8340    2.9061 H   0  0  0  0  0
    8.6213   11.4391    4.8192 H   0  0  0  0  0
    6.0528    9.8317    4.3873 H   0  0  0  0  0
    7.3499    9.4526    5.5204 H   0  0  0  0  0
    8.3318    7.3071    1.4246 H   0  0  0  0  0
    9.6826    4.6898    4.1876 H   0  0  0  0  0
    4.4542    5.2394    7.4000 H   0  0  0  0  0
    5.8049    7.4390    9.8158 H   0  0  0  0  0
    3.8978    6.1292   10.8266 H   0  0  0  0  0
    5.1463    3.7335    9.3615 H   0  0  0  0  0
    5.7373    2.8568   11.5499 H   0  0  0  0  0
    7.4838    4.4149   10.7964 H   0  0  0  0  0
    7.6992    3.6705   13.1785 H   0  0  0  0  0
    6.8182    5.1271   13.7071 H   0  0  0  0  0
    8.3997    6.3432   12.5608 H   0  0  0  0  0
    3.8003    3.7416   12.4240 H   0  0  0  0  0
    2.8569    3.8682    9.5829 H   0  0  0  0  0
    3.4189    6.8622    8.8527 H   0  0  0  0  0
    8.3775   11.0016    2.2223 H   0  0  0  0  0
    8.9909   13.7430    3.1589 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  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 43  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  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 50  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 51  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 52  1  0  0  0
 27 28  1  0  0  0
 28 33  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 38  1  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 37  1  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 57  1  0  0  0
 34 35  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 35 60  1  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
 40 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083260

>  <PubChem CID>
46830782

>  <Formula>
C15H25N2O20P3

>  <Molecular Weight>
646.280000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] hydrogen phosphate

>  <XlogP>
-7.400

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O

>  <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[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C15H25N2O20P3/c18-3-5-8(20)10(22)12(24)14(34-5)35-39(28,29)37-40(30,31)36-38(26,27)32-4-6-9(21)11(23)13(33-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,30,31)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

>  <InChI Key>
HACYEUYJNVLBRJ-JZMIEXBBSA-N

