
 Bivalent derivative, 18

 76 79  0  0  0  0  0  0  0  0999 V2000
   -3.8405   -3.6732   -0.9672 C   0  0  0  0  0
   -5.2314   -3.6028   -1.0555 C   0  0  0  0  0
   -5.9099   -2.6130   -0.3516 C   0  0  0  0  0
   -5.2215   -1.6888    0.4468 C   0  0  0  0  0
   -3.8290   -1.7677    0.5277 C   0  0  0  0  0
   -3.1223   -2.7560   -0.1843 C   0  0  0  0  0
   -1.6141   -2.8227   -0.0699 C   0  0  0  0  0
   -1.1593   -3.6809    1.1341 C   0  0  0  0  0
    0.3192   -3.7205    1.1934 N   0  0  0  0  0
    0.7575   -4.5808    2.3010 C   0  0  0  0  0
    2.2858   -4.6156    2.4336 C   0  0  0  0  0
    2.6170   -5.4287    3.5597 O   0  0  0  0  0
    4.0269   -5.5048    3.7704 C   0  0  0  0  0
    4.2879   -6.4099    4.9687 C   0  0  0  0  0
    5.6893   -6.4968    5.2275 O   0  0  0  0  0
    5.9486   -7.3932    6.3140 C   0  0  0  0  0
    7.4603   -7.5622    6.5082 C   0  0  0  0  0
    7.7901   -8.4614    7.6086 N   0  0  0  0  0
    7.4458   -9.8040    7.4513 C   0  0  0  0  0
    7.3604  -10.3590    6.2124 N   0  0  0  0  0
    7.0100  -11.6564    6.0962 C   0  0  0  0  0
    6.7066  -12.5292    7.0778 N   0  0  0  0  0
    6.7932  -11.9385    8.2804 C   0  0  0  0  0
    7.1498  -10.6292    8.5543 C   0  0  0  0  0
    7.1119  -10.3908    9.9134 N   0  0  0  0  0
    6.7531  -11.5405   10.4496 C   0  0  0  0  0
    6.5440  -12.5044    9.5015 N   0  0  0  0  0
    6.0536  -13.8506    9.6950 C   0  0  0  0  0
    6.8975  -14.9751    9.0668 C   0  0  0  0  0
    6.5190  -16.1414    9.9677 C   0  0  0  0  0
    6.5193  -15.4559   11.3326 C   0  0  0  0  0
    5.9242  -14.1482   11.1130 O   0  0  0  0  0
    5.7459  -16.1869   12.4249 C   0  0  0  0  0
    5.9672  -15.5464   13.6817 O   0  0  0  0  0
    5.2375  -16.6589    9.6007 O   0  0  0  0  0
    8.3074  -14.7501    9.1843 O   0  0  0  0  0
   -1.0395   -3.3611   -1.2651 O   0  0  0  0  0
   -5.9936   -0.7280    1.1209 N   0  0  0  0  0
   -5.5783    0.2749    1.9415 C   0  0  0  0  0
   -6.3461    1.0620    2.4822 O   0  0  0  0  0
   -7.2763   -2.5192   -0.4259 O   0  0  0  0  0
   -3.3101   -4.4435   -1.5251 H   0  0  0  0  0
   -5.7590   -4.3206   -1.6761 H   0  0  0  0  0
   -3.2643   -1.0671    1.1336 H   0  0  0  0  0
   -1.2189   -1.8038    0.0281 H   0  0  0  0  0
   -1.5348   -4.7044    1.0078 H   0  0  0  0  0
   -1.5700   -3.2755    2.0663 H   0  0  0  0  0
    0.6672   -2.7737    1.3584 H   0  0  0  0  0
    0.3957   -5.6058    2.1522 H   0  0  0  0  0
    0.3300   -4.2317    3.2496 H   0  0  0  0  0
    2.6761   -3.6030    2.5899 H   0  0  0  0  0
    2.7368   -5.0382    1.5283 H   0  0  0  0  0
    4.4357   -4.5052    3.9575 H   0  0  0  0  0
    4.5217   -5.9109    2.8803 H   0  0  0  0  0
    3.8805   -7.4078    4.7635 H   0  0  0  0  0
    3.7707   -6.0158    5.8519 H   0  0  0  0  0
    5.4794   -8.3597    6.0990 H   0  0  0  0  0
    5.4988   -6.9898    7.2292 H   0  0  0  0  0
    7.8989   -6.5800    6.7232 H   0  0  0  0  0
    7.9341   -7.8864    5.5729 H   0  0  0  0  0
    7.5662   -8.1320    8.5453 H   0  0  0  0  0
    6.9632  -12.0420    5.0815 H   0  0  0  0  0
    6.6205  -11.7227   11.5092 H   0  0  0  0  0
    5.0336  -13.8706    9.2908 H   0  0  0  0  0
    6.6510  -15.1467    8.0145 H   0  0  0  0  0
    7.2405  -16.9631    9.9339 H   0  0  0  0  0
    7.5457  -15.2669   11.6724 H   0  0  0  0  0
    6.0717  -17.2268   12.5142 H   0  0  0  0  0
    4.6674  -16.1637   12.2405 H   0  0  0  0  0
    5.8446  -14.5902   13.5352 H   0  0  0  0  0
    4.5330  -16.0931    9.9632 H   0  0  0  0  0
    8.5578  -14.1029    8.4973 H   0  0  0  0  0
   -0.1589   -3.6847   -0.9875 H   0  0  0  0  0
   -6.9970   -0.7858    0.9715 H   0  0  0  0  0
   -4.4931    0.3390    2.0960 H   0  0  0  0  0
   -7.5983   -3.1934   -1.0480 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  2  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  7 37  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 17 18  1  0  0  0
 17 59  1  0  0  0
 17 60  1  0  0  0
 18 19  1  0  0  0
 18 61  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 62  1  0  0  0
 22 23  1  0  0  0
 23 27  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 29 36  1  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 35  1  0  0  0
 30 66  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 67  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 33 69  1  0  0  0
 34 70  1  0  0  0
 35 71  1  0  0  0
 36 72  1  0  0  0
 37 73  1  0  0  0
 38 39  1  0  0  0
 38 74  1  0  0  0
 39 40  2  0  0  0
 39 75  1  0  0  0
 41 76  1  0  0  0
M  END

>  <Chemical Name>
Bivalent derivative, 18

>  <PubChem CID>
25023953

>  <Formula>
C25H35N7O9

>  <Molecular Weight>
577.595000

>  <IUPAC Name>
N-[5-[2-[2-[2-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethoxy]ethoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

>  <XlogP>
-1.400

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=CC(=C(C=C1C(CNCCOCCOCCNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)O)NC=O)O

>  <Isomeric SMILES>
C1=CC(=C(C=C1C(CNCCOCCOCCNC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)NC=O)O

>  <InChI Std. ID>
InChI=1S/C25H35N7O9/c33-11-19-21(37)22(38)25(41-19)32-13-30-20-23(28-12-29-24(20)32)27-4-6-40-8-7-39-5-3-26-10-18(36)15-1-2-17(35)16(9-15)31-14-34/h1-2,9,12-14,18-19,21-22,25-26,33,35-38H,3-8,10-11H2,(H,31,34)(H,27,28,29)/t18?,19-,21-,22-,25-/m1/s1

>  <InChI Key>
WOQFITNYMZQCRI-NDIYSDBASA-N

