
 Bivalent derivative, 12c

 68 71  0  0  0  0  0  0  0  0999 V2000
   -3.9391   -3.5036   -0.0167 C   0  0  0  0  0
   -5.3093   -3.3311   -0.2227 C   0  0  0  0  0
   -5.8011   -2.0644   -0.5206 C   0  0  0  0  0
   -4.9424   -0.9628   -0.6281 C   0  0  0  0  0
   -3.5755   -1.1439   -0.4109 C   0  0  0  0  0
   -3.0569   -2.4132   -0.0850 C   0  0  0  0  0
   -1.5670   -2.5700    0.1345 C   0  0  0  0  0
   -1.1752   -3.4658    1.3355 C   0  0  0  0  0
    0.2974   -3.5324    1.4587 N   0  0  0  0  0
    0.6788   -4.5096    2.4814 C   0  0  0  0  0
    2.1968   -4.5100    2.6739 C   0  0  0  0  0
    2.6062   -5.5730    3.6945 C   0  0  0  0  0
    4.1200   -5.5968    3.9155 C   0  0  0  0  0
    4.4983   -6.6174    4.8837 N   0  0  0  0  0
    4.3405   -7.9575    4.5307 C   0  0  0  0  0
    3.9600   -8.7878    5.5360 N   0  0  0  0  0
    3.7744  -10.0965    5.2680 C   0  0  0  0  0
    3.9118  -10.7379    4.0891 N   0  0  0  0  0
    4.3021   -9.8865    3.1245 C   0  0  0  0  0
    4.5328   -8.5227    3.2506 C   0  0  0  0  0
    4.9059   -7.9876    2.0333 N   0  0  0  0  0
    4.9099   -9.0020    1.1984 C   0  0  0  0  0
    4.5722  -10.1800    1.8155 N   0  0  0  0  0
    4.4554  -11.4465    1.1358 C   0  0  0  0  0
    5.1818  -12.6942    1.6813 C   0  0  0  0  0
    4.3091  -13.7963    1.0865 C   0  0  0  0  0
    2.9096  -13.1903    1.2429 C   0  0  0  0  0
    3.0563  -11.7786    0.9764 O   0  0  0  0  0
    1.8390  -13.7919    0.3344 C   0  0  0  0  0
    1.6901  -15.1873    0.5523 O   0  0  0  0  0
    4.6536  -14.0351   -0.2827 O   0  0  0  0  0
    5.2145  -12.8712    3.0961 O   0  0  0  0  0
   -0.9938   -3.1124   -1.0568 O   0  0  0  0  0
   -5.5282    0.2719   -0.9579 N   0  0  0  0  0
   -4.9231    1.4735   -1.1578 C   0  0  0  0  0
   -5.5399    2.4931   -1.4453 O   0  0  0  0  0
   -7.1427   -1.8702   -0.7284 O   0  0  0  0  0
   -3.5659   -4.5057    0.1811 H   0  0  0  0  0
   -5.9675   -4.1918   -0.1577 H   0  0  0  0  0
   -2.8813   -0.3139   -0.4975 H   0  0  0  0  0
   -1.1181   -1.5800    0.2862 H   0  0  0  0  0
   -1.5467   -4.4836    1.1693 H   0  0  0  0  0
   -1.6209   -3.0792    2.2595 H   0  0  0  0  0
    0.6525   -2.6121    1.7246 H   0  0  0  0  0
    0.3520   -5.5100    2.1733 H   0  0  0  0  0
    0.1924   -4.2717    3.4351 H   0  0  0  0  0
    2.5314   -3.5222    3.0144 H   0  0  0  0  0
    2.6949   -4.7109    1.7171 H   0  0  0  0  0
    2.2566   -6.5523    3.3461 H   0  0  0  0  0
    2.1014   -5.3834    4.6503 H   0  0  0  0  0
    4.4320   -4.6269    4.3214 H   0  0  0  0  0
    4.6635   -5.7107    2.9724 H   0  0  0  0  0
    4.1090   -6.4944    5.8138 H   0  0  0  0  0
    3.4774  -10.7112    6.1134 H   0  0  0  0  0
    5.1401   -8.9364    0.1423 H   0  0  0  0  0
    4.8199  -11.2803    0.1130 H   0  0  0  0  0
    6.2154  -12.7273    1.3230 H   0  0  0  0  0
    4.3937  -14.7467    1.6225 H   0  0  0  0  0
    2.5909  -13.2894    2.2885 H   0  0  0  0  0
    2.0554  -13.6146   -0.7251 H   0  0  0  0  0
    0.8757  -13.3083    0.5297 H   0  0  0  0  0
    2.4622  -15.6317    0.1555 H   0  0  0  0  0
    4.3119  -13.3153   -0.8418 H   0  0  0  0  0
    4.5724  -12.2666    3.5251 H   0  0  0  0  0
   -0.1202   -3.4501   -0.7750 H   0  0  0  0  0
   -6.5368    0.2612   -1.0812 H   0  0  0  0  0
   -3.8312    1.4772   -1.0451 H   0  0  0  0  0
   -7.5945   -2.7273   -0.6541 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  7 33  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 32  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 35 36  2  0  0  0
 35 67  1  0  0  0
 37 68  1  0  0  0
M  END

>  <Chemical Name>
Bivalent derivative, 12c

>  <PubChem CID>
25023950

>  <Formula>
C23H31N7O7

>  <Molecular Weight>
517.543000

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

>  <XlogP>
-0.400

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CC(=C(C=C1C(CNCCCCNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)O)NC=O)O

>  <Isomeric SMILES>
C1=CC(=C(C=C1C(CNCCCCNC2=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/C23H31N7O7/c31-9-17-19(35)20(36)23(37-17)30-11-28-18-21(26-10-27-22(18)30)25-6-2-1-5-24-8-16(34)13-3-4-15(33)14(7-13)29-12-32/h3-4,7,10-12,16-17,19-20,23-24,31,33-36H,1-2,5-6,8-9H2,(H,29,32)(H,25,26,27)/t16?,17-,19-,20-,23-/m1/s1

>  <InChI Key>
BUDKUWZRNIESPK-OPIJFSDVSA-N

