
 Bivalent derivative, 12a

 62 65  0  0  0  0  0  0  0  0999 V2000
   -4.2687   -3.7698    2.0605 C   0  0  0  0  0
   -5.4175   -3.1551    1.5608 C   0  0  0  0  0
   -5.4483   -2.7474    0.2310 C   0  0  0  0  0
   -4.3479   -2.9417   -0.6162 C   0  0  0  0  0
   -3.2009   -3.5518   -0.1056 C   0  0  0  0  0
   -3.1485   -3.9733    1.2360 C   0  0  0  0  0
   -1.8759   -4.5903    1.7827 C   0  0  0  0  0
   -1.1101   -3.5783    2.6724 C   0  0  0  0  0
    0.1418   -4.0446    3.2733 N   0  0  0  0  0
    1.1940   -4.3915    2.3170 C   0  0  0  0  0
    2.4495   -4.9635    3.0182 C   0  0  0  0  0
    2.1254   -6.2040    3.7163 N   0  0  0  0  0
    1.9878   -6.1828    5.0994 C   0  0  0  0  0
    1.7904   -5.0155    5.7660 N   0  0  0  0  0
    1.6082   -5.0344    7.1009 C   0  0  0  0  0
    1.5797   -6.1042    7.9187 N   0  0  0  0  0
    1.7815   -7.2359    7.2236 C   0  0  0  0  0
    1.9866   -7.3679    5.8607 C   0  0  0  0  0
    2.1360   -8.6949    5.5188 N   0  0  0  0  0
    2.0110   -9.3532    6.6542 C   0  0  0  0  0
    1.8045   -8.5123    7.7129 N   0  0  0  0  0
    1.6948   -8.8506    9.1135 C   0  0  0  0  0
    0.4363   -8.3356    9.8409 C   0  0  0  0  0
    0.2698   -9.4000   10.9159 C   0  0  0  0  0
    0.6203  -10.6610   10.1295 C   0  0  0  0  0
    1.7448  -10.2923    9.2894 O   0  0  0  0  0
    1.0051  -11.8677   10.9780 C   0  0  0  0  0
    1.2701  -12.9843   10.1283 O   0  0  0  0  0
    1.1689   -9.1544   12.0005 O   0  0  0  0  0
   -0.7336   -8.3372    9.0158 O   0  0  0  0  0
   -2.2047   -5.7598    2.5366 O   0  0  0  0  0
   -4.4825   -2.4999   -1.9441 N   0  0  0  0  0
   -3.5650   -2.5740   -2.9605 C   0  0  0  0  0
   -2.4286   -3.0236   -2.9390 O   0  0  0  0  0
   -6.5666   -2.1401   -0.2861 O   0  0  0  0  0
   -4.2415   -4.0964    3.0973 H   0  0  0  0  0
   -6.2659   -3.0077    2.2211 H   0  0  0  0  0
   -2.3323   -3.7095   -0.7382 H   0  0  0  0  0
   -1.2530   -4.9160    0.9422 H   0  0  0  0  0
   -1.7548   -3.2969    3.5148 H   0  0  0  0  0
   -0.9177   -2.6549    2.1145 H   0  0  0  0  0
   -0.0018   -4.8248    3.9164 H   0  0  0  0  0
    1.4808   -3.5010    1.7477 H   0  0  0  0  0
    0.8366   -5.1471    1.6096 H   0  0  0  0  0
    2.9070   -4.2112    3.6734 H   0  0  0  0  0
    3.1959   -5.1893    2.2472 H   0  0  0  0  0
    2.5833   -7.0531    3.3928 H   0  0  0  0  0
    1.4607   -4.0658    7.5697 H   0  0  0  0  0
    2.0676  -10.4298    6.7634 H   0  0  0  0  0
    2.5983   -8.4614    9.6009 H   0  0  0  0  0
    0.5782   -7.3312   10.2524 H   0  0  0  0  0
   -0.7460   -9.4497   11.3198 H   0  0  0  0  0
   -0.1928  -10.9351    9.4449 H   0  0  0  0  0
    0.1991  -12.1434   11.6637 H   0  0  0  0  0
    1.9171  -11.6838   11.5540 H   0  0  0  0  0
    1.8779  -12.6643    9.4353 H   0  0  0  0  0
    2.0726   -9.4117   11.7452 H   0  0  0  0  0
   -0.6986   -7.5304    8.4652 H   0  0  0  0  0
   -1.3530   -6.1591    2.7881 H   0  0  0  0  0
   -5.3873   -2.0832   -2.1487 H   0  0  0  0  0
   -3.9828   -2.1470   -3.8855 H   0  0  0  0  0
   -7.2406   -2.1012    0.4175 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7 31  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 30  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
Bivalent derivative, 12a

>  <PubChem CID>
25023948

>  <Formula>
C21H27N7O7

>  <Molecular Weight>
489.489000

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

>  <XlogP>
-1.100

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CC(=C(C=C1C(CNCCNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)O)NC=O)O

>  <Isomeric SMILES>
C1=CC(=C(C=C1C(CNCCNC2=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/C21H27N7O7/c29-7-15-17(33)18(34)21(35-15)28-9-26-16-19(24-8-25-20(16)28)23-4-3-22-6-14(32)11-1-2-13(31)12(5-11)27-10-30/h1-2,5,8-10,14-15,17-18,21-22,29,31-34H,3-4,6-7H2,(H,27,30)(H,23,24,25)/t14?,15-,17-,18-,21-/m1/s1

>  <InChI Key>
CFGOIPCVIXHOLU-BWZSZYTASA-N

