
 CHEMBL1162563

 49 49  0  0  0  0  0  0  0  0999 V2000
    5.9796   -1.2248    0.9651 C   0  0  0  0  0
    5.6033    0.2433    0.9781 C   0  0  0  0  0
    6.5423    0.9622    0.1956 O   0  0  0  0  0
    6.2952    2.5286   -0.0640 P   0  0  0  0  0
    7.3297    3.1839   -0.9156 O   0  0  0  0  0
    4.8496    2.5520   -0.7456 O   0  0  0  0  0
    6.0848    3.1780    1.3694 O   0  0  0  0  0
    5.7398    4.7099    1.5858 P   0  0  0  0  0
    4.4258    5.1800    1.0490 O   0  0  0  0  0
    5.7470    4.8611    3.1850 O   0  0  0  0  0
    7.0000    5.5985    1.1483 O   0  0  0  0  0
    8.2605    5.3162    1.7253 C   0  0  0  0  0
    9.3545    6.1367    1.0556 C   0  0  0  0  0
    9.1477    7.6527    1.0619 C   0  0  0  0  0
   10.5751    8.1444    0.8865 C   0  0  0  0  0
   11.3653    7.1166    1.7303 C   0  0  0  0  0
   10.6028    5.8873    1.7338 O   0  0  0  0  0
   12.7592    6.8650    1.2716 N   0  0  0  0  0
   13.0484    5.6538    0.6489 C   0  0  0  0  0
   14.2741    5.3068    0.2559 C   0  0  0  0  0
   15.3800    6.2455    0.4683 C   0  0  0  0  0
   16.5259    5.9707    0.1374 O   0  0  0  0  0
   15.0336    7.4300    1.0540 N   0  0  0  0  0
   13.7809    7.7960    1.4909 C   0  0  0  0  0
   13.6381    9.3020    2.2108 S   0  0  0  0  0
   10.9152    8.1001   -0.5069 O   0  0  0  0  0
    8.6351    8.1258    2.3087 O   0  0  0  0  0
    0.1874   -1.2987    0.8724 N   0  0  0  0  0
    5.2959   -1.8078    1.5890 H   0  0  0  0  0
    7.0017   -1.3668    1.3314 H   0  0  0  0  0
    5.9485   -1.6209   -0.0549 H   0  0  0  0  0
    5.6193    0.6249    2.0040 H   0  0  0  0  0
    4.5972    0.3701    0.5678 H   0  0  0  0  0
    4.9216    2.5683   -1.7179 H   0  0  0  0  0
    4.9123    5.2755    3.4739 H   0  0  0  0  0
    8.4923    4.2494    1.6202 H   0  0  0  0  0
    8.2302    5.5264    2.8012 H   0  0  0  0  0
    9.4759    5.7998    0.0182 H   0  0  0  0  0
    8.4796    7.9807    0.2588 H   0  0  0  0  0
   10.7135    9.1685    1.2415 H   0  0  0  0  0
   11.3997    7.4410    2.7776 H   0  0  0  0  0
   12.2312    4.9549    0.4937 H   0  0  0  0  0
   14.5003    4.3575   -0.2087 H   0  0  0  0  0
   15.7914    8.0797    1.2058 H   0  0  0  0  0
   11.8579    8.3396   -0.5682 H   0  0  0  0  0
    7.6743    7.9594    2.2968 H   0  0  0  0  0
    0.1618   -1.3095    1.8911 H   0  0  0  0  0
   -0.7071   -0.9093    0.5768 H   0  0  0  0  0
    0.1743   -2.2754    0.5813 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  7  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 41  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1162563

>  <PubChem CID>
44627590

>  <Formula>
C11H21N3O11P2S

>  <Molecular Weight>
465.307000

>  <IUPAC Name>
azane;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] ethyl hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=S)O)O.N

>  <Isomeric SMILES>
CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=S)O)O.N

>  <InChI Std. ID>
InChI=1S/C11H18N2O11P2S.H3N/c1-2-21-25(17,18)24-26(19,20)22-5-6-8(15)9(16)10(23-6)13-4-3-7(14)12-11(13)27;/h3-4,6,8-10,15-16H,2,5H2,1H3,(H,17,18)(H,19,20)(H,12,14,27);1H3/t6-,8-,9-,10-;/m1./s1

>  <InChI Key>
APBRQCLRNWMMBH-RQDZQORCSA-N

