
 CHEMBL612063

 63 63  0  0  0  0  0  0  0  0999 V2000
    0.7976    0.2426   -1.2244 C   0  0  0  0  0
    1.4589    1.0570   -2.3327 C   0  0  0  0  0
    1.1964    2.5003   -2.2411 N   0  0  0  0  0
    1.9441    3.2728   -3.2489 C   0  0  0  0  0
    3.4531    3.2599   -3.0215 C   0  0  0  0  0
   -0.2357    2.8524   -2.2636 C   0  0  0  0  0
   -1.0230    2.4136   -3.4962 C   0  0  0  0  0
    1.9419   -0.0174    3.1077 C   0  0  0  0  0
    3.5545    0.7220    3.0992 P   0  0  0  0  0
    3.5971    2.2075    3.2260 O   0  0  0  0  0
    4.3368   -0.0354    4.2786 O   0  0  0  0  0
    4.2461    0.1399    1.7823 O   0  0  0  0  0
    5.7672    0.4437    1.4390 P   0  0  0  0  0
    6.7239    0.1895    2.5587 O   0  0  0  0  0
    6.0050   -0.4573    0.1350 O   0  0  0  0  0
    5.7883    1.9188    0.8195 O   0  0  0  0  0
    7.0622    2.4759    0.5501 C   0  0  0  0  0
    6.9221    3.9482    0.1954 C   0  0  0  0  0
    6.4651    4.8667    1.3332 C   0  0  0  0  0
    6.8771    6.2242    0.7796 C   0  0  0  0  0
    8.2352    5.8710    0.1309 C   0  0  0  0  0
    8.1945    4.4729   -0.2409 O   0  0  0  0  0
    8.6028    6.7029   -1.0090 N   0  0  0  0  0
    8.3248    6.3145   -2.3048 C   0  0  0  0  0
    8.6591    7.0651   -3.3554 C   0  0  0  0  0
    9.3481    8.3436   -3.1238 C   0  0  0  0  0
    9.6843    9.0612   -4.0582 O   0  0  0  0  0
    9.5653    8.6720   -1.8172 N   0  0  0  0  0
    9.2023    7.9239   -0.7290 C   0  0  0  0  0
    9.3917    8.3416    0.4096 O   0  0  0  0  0
    5.9053    6.6513   -0.1860 O   0  0  0  0  0
    7.1475    4.6112    2.5652 O   0  0  0  0  0
    1.1603   -0.7904   -1.2540 H   0  0  0  0  0
   -0.2905    0.2096   -1.3331 H   0  0  0  0  0
    1.0383    0.6523   -0.2380 H   0  0  0  0  0
    1.1635    0.6569   -3.3101 H   0  0  0  0  0
    2.5349    0.8772   -2.2341 H   0  0  0  0  0
    1.6324    4.3240   -3.2018 H   0  0  0  0  0
    1.7270    2.9200   -4.2640 H   0  0  0  0  0
    3.7027    3.5417   -1.9930 H   0  0  0  0  0
    3.9354    3.9796   -3.6916 H   0  0  0  0  0
    3.8903    2.2791   -3.2308 H   0  0  0  0  0
   -0.3362    3.9405   -2.1559 H   0  0  0  0  0
   -0.7244    2.4487   -1.3692 H   0  0  0  0  0
   -0.6026    2.8281   -4.4170 H   0  0  0  0  0
   -2.0566    2.7671   -3.4192 H   0  0  0  0  0
   -1.0574    1.3240   -3.5895 H   0  0  0  0  0
    2.0136   -1.1052    3.0244 H   0  0  0  0  0
    1.3449    0.3502    2.2689 H   0  0  0  0  0
    1.4139    0.2202    4.0351 H   0  0  0  0  0
    5.2517    0.2978    4.4129 H   0  0  0  0  0
    5.3349   -0.2797   -0.5483 H   0  0  0  0  0
    7.5154    1.9347   -0.2882 H   0  0  0  0  0
    7.7313    2.3420    1.4072 H   0  0  0  0  0
    6.2265    4.0453   -0.6488 H   0  0  0  0  0
    5.3887    4.7815    1.5116 H   0  0  0  0  0
    6.9766    7.0014    1.5429 H   0  0  0  0  0
    9.0252    5.9452    0.8902 H   0  0  0  0  0
    7.8175    5.3639   -2.4456 H   0  0  0  0  0
    8.4539    6.7810   -4.3789 H   0  0  0  0  0
   10.0207    9.5524   -1.6348 H   0  0  0  0  0
    6.2119    7.5079   -0.5291 H   0  0  0  0  0
    8.0739    4.3738    2.3868 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 58  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL612063

>  <PubChem CID>
44627485

>  <Formula>
C16H31N3O11P2

>  <Molecular Weight>
503.382000

>  <IUPAC Name>
N,N-diethylethanamine;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCN(CC)CC.CP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O

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

>  <InChI Std. ID>
InChI=1S/C10H16N2O11P2.C6H15N/c1-24(17,18)23-25(19,20)21-4-5-7(14)8(15)9(22-5)12-3-2-6(13)11-10(12)16;1-4-7(5-2)6-3/h2-3,5,7-9,14-15H,4H2,1H3,(H,17,18)(H,19,20)(H,11,13,16);4-6H2,1-3H3/t5-,7-,8-,9-;/m1./s1

>  <InChI Key>
MUMMMUCMQCQFST-BKZSBQMKSA-N

