
 CHEMBL1083260

 87 88  0  0  0  0  0  0  0  0999 V2000
    3.5271   -3.9903    0.6229 C   0  0  0  0  0
    3.2534   -3.6135    2.0757 C   0  0  0  0  0
    1.8389   -3.3340    2.3822 N   0  0  0  0  0
    0.9210   -4.4302    2.0406 C   0  0  0  0  0
    1.0538   -5.7059    2.8669 C   0  0  0  0  0
    1.7210   -2.8627    3.7735 C   0  0  0  0  0
    0.3380   -2.3354    4.1410 C   0  0  0  0  0
   -1.3322    3.6937    2.5134 C   0  0  0  0  0
   -0.6379    3.5709    1.3808 C   0  0  0  0  0
   -1.2548    3.3745    0.1580 N   0  0  0  0  0
   -2.6349    3.2528    0.0545 C   0  0  0  0  0
   -3.2250    3.1017   -1.0125 O   0  0  0  0  0
   -3.3328    3.3735    1.2273 N   0  0  0  0  0
   -2.7987    3.6243    2.4581 C   0  0  0  0  0
   -3.4817    3.7985    3.4597 O   0  0  0  0  0
   -0.4792    3.2863   -1.0862 C   0  0  0  0  0
   -0.6692    4.5128   -2.0135 C   0  0  0  0  0
    0.7039    4.6691   -2.6378 C   0  0  0  0  0
    1.6120    4.2367   -1.4851 C   0  0  0  0  0
    0.9266    3.1645   -0.8072 O   0  0  0  0  0
    2.9900    3.7742   -1.9362 C   0  0  0  0  0
    3.8404    3.5755   -0.8105 O   0  0  0  0  0
    5.3556    3.1888   -1.1437 P   0  0  0  0  0
    5.5706    2.1593   -2.2059 O   0  0  0  0  0
    5.9603    4.5912   -1.6402 O   0  0  0  0  0
    6.1405    2.9346    0.2033 O   0  0  0  0  0
    5.8432    1.7898    1.2538 P   0  0  0  0  0
    4.5270    1.8586    1.9513 O   0  0  0  0  0
    6.0476    0.4439    0.4067 O   0  0  0  0  0
    7.1208    1.7488    2.2043 O   0  0  0  0  0
    7.5910    3.0164    3.0407 P   0  0  0  0  0
    7.9146    4.2303    2.2380 O   0  0  0  0  0
    6.4313    3.2202    4.1186 O   0  0  0  0  0
    8.7975    2.4547    3.9444 O   0  0  0  0  0
    9.6841    3.4146    4.4902 C   0  0  0  0  0
    9.0726    4.2145    5.6567 C   0  0  0  0  0
    8.7921    3.2887    6.8433 C   0  0  0  0  0
   10.0378    2.4863    7.2428 C   0  0  0  0  0
   10.6701    1.8237    6.0079 C   0  0  0  0  0
   10.8888    2.7731    4.9407 O   0  0  0  0  0
   12.0285    1.1925    6.3359 C   0  0  0  0  0
   12.4358    0.3518    5.2554 O   0  0  0  0  0
   10.9808    3.3105    7.9385 O   0  0  0  0  0
    8.3226    4.1113    7.9228 O   0  0  0  0  0
    7.8527    4.8985    5.3176 O   0  0  0  0  0
    0.8460    3.8217   -3.7764 O   0  0  0  0  0
   -0.9541    5.7306   -1.3063 O   0  0  0  0  0
    4.6068   -4.0017    0.4393 H   0  0  0  0  0
    3.0782   -3.2685   -0.0672 H   0  0  0  0  0
    3.1479   -4.9885    0.3841 H   0  0  0  0  0
    3.8374   -2.7061    2.2773 H   0  0  0  0  0
    3.6537   -4.3954    2.7324 H   0  0  0  0  0
    1.0265   -4.6852    0.9799 H   0  0  0  0  0
   -0.1128   -4.0720    2.1137 H   0  0  0  0  0
    0.7814   -5.5382    3.9131 H   0  0  0  0  0
    2.0685   -6.1123    2.8311 H   0  0  0  0  0
    0.3778   -6.4723    2.4731 H   0  0  0  0  0
    2.4217   -2.0317    3.9272 H   0  0  0  0  0
    2.0129   -3.6471    4.4822 H   0  0  0  0  0
    0.0390   -1.5183    3.4764 H   0  0  0  0  0
    0.3513   -1.9468    5.1648 H   0  0  0  0  0
   -0.4269   -3.1165    4.1022 H   0  0  0  0  0
   -0.8665    3.8480    3.4775 H   0  0  0  0  0
    0.4484    3.6204    1.4008 H   0  0  0  0  0
   -4.3379    3.3253    1.1676 H   0  0  0  0  0
   -0.7715    2.3704   -1.6148 H   0  0  0  0  0
   -1.4676    4.3429   -2.7432 H   0  0  0  0  0
    0.9340    5.6954   -2.9441 H   0  0  0  0  0
    1.7075    5.0455   -0.7493 H   0  0  0  0  0
    3.4413    4.5325   -2.5852 H   0  0  0  0  0
    2.9219    2.8256   -2.4785 H   0  0  0  0  0
    6.3418    4.4927   -2.5310 H   0  0  0  0  0
    6.9056    0.3814   -0.0483 H   0  0  0  0  0
    6.5969    4.0649    4.5967 H   0  0  0  0  0
    9.9833    4.1047    3.6946 H   0  0  0  0  0
    9.7835    4.9932    5.9592 H   0  0  0  0  0
    7.9734    2.6050    6.5884 H   0  0  0  0  0
    9.7490    1.7128    7.9634 H   0  0  0  0  0
   10.0038    1.0413    5.6228 H   0  0  0  0  0
   11.9768    0.5754    7.2374 H   0  0  0  0  0
   12.8050    1.9533    6.4655 H   0  0  0  0  0
   12.3575    0.8925    4.4475 H   0  0  0  0  0
   10.9807    4.2054    7.5582 H   0  0  0  0  0
    8.3496    3.5711    8.7353 H   0  0  0  0  0
    7.6005    5.3543    6.1528 H   0  0  0  0  0
    0.3319    4.2221   -4.5015 H   0  0  0  0  0
   -1.5243    5.4952   -0.5530 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  3  1  0  0  0
  2 51  1  0  0  0
  2 52  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 53  1  0  0  0
  4 54  1  0  0  0
  5 55  1  0  0  0
  5 56  1  0  0  0
  5 57  1  0  0  0
  6  7  1  0  0  0
  6 58  1  0  0  0
  6 59  1  0  0  0
  7 60  1  0  0  0
  7 61  1  0  0  0
  7 62  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  8 63  1  0  0  0
  9 10  1  0  0  0
  9 64  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 65  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 66  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 67  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 68  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 69  1  0  0  0
 21 22  1  0  0  0
 21 70  1  0  0  0
 21 71  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 72  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 73  1  0  0  0
 30 31  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 74  1  0  0  0
 34 35  1  0  0  0
 35 40  1  0  0  0
 35 36  1  0  0  0
 35 75  1  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 36 76  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 77  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 78  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 79  1  0  0  0
 41 42  1  0  0  0
 41 80  1  0  0  0
 41 81  1  0  0  0
 42 82  1  0  0  0
 43 83  1  0  0  0
 44 84  1  0  0  0
 45 85  1  0  0  0
 46 86  1  0  0  0
 47 87  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083260

>  <PubChem CID>
46831951

>  <Formula>
C21H40N3O20P3

>  <Molecular Weight>
747.473000

>  <IUPAC Name>
N,N-diethylethanamine;[[(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>
-10000

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CCN(CC)CC.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>
CCN(CC)CC.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.C6H15N/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;1-4-7(5-2)6-3/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,30,31)(H,16,19,25);4-6H2,1-3H3/t5-,6-,8-,9-,10+,11-,12-,13-,14-;/m1./s1

>  <InChI Key>
CBWKDARXJWEMFT-NVLFUPLVSA-N

