
 Bivalent derivative, 12e

 74 77  0  0  0  0  0  0  0  0999 V2000
   -3.9949   -3.5931    0.0383 C   0  0  0  0  0
   -5.3681   -3.4038   -0.1250 C   0  0  0  0  0
   -5.8454   -2.1527   -0.4988 C   0  0  0  0  0
   -4.9688   -1.0838   -0.7253 C   0  0  0  0  0
   -3.5976   -1.2796   -0.5486 C   0  0  0  0  0
   -3.0931   -2.5318   -0.1470 C   0  0  0  0  0
   -1.5992   -2.7063    0.0286 C   0  0  0  0  0
   -1.1838   -3.5189    1.2793 C   0  0  0  0  0
    0.2898   -3.6186    1.3575 N   0  0  0  0  0
    0.6769   -4.5120    2.4525 C   0  0  0  0  0
    2.1983   -4.5302    2.6161 C   0  0  0  0  0
    2.6014   -5.4949    3.7324 C   0  0  0  0  0
    4.1129   -5.5100    3.9608 C   0  0  0  0  0
    4.4806   -6.5279    5.0412 C   0  0  0  0  0
    5.9890   -6.5685    5.2930 C   0  0  0  0  0
    6.3417   -7.6008    6.2574 N   0  0  0  0  0
    6.1835   -8.9374    5.8966 C   0  0  0  0  0
    5.8684   -9.7862    6.9101 N   0  0  0  0  0
    5.6926  -11.0947    6.6369 C   0  0  0  0  0
    5.7807  -11.7196    5.4456 N   0  0  0  0  0
    6.0887  -10.8462    4.4709 C   0  0  0  0  0
    6.3064   -9.4822    4.5998 C   0  0  0  0  0
    6.5940   -8.9258    3.3677 N   0  0  0  0  0
    6.5528   -9.9283    2.5203 C   0  0  0  0  0
    6.2657  -11.1153    3.1433 N   0  0  0  0  0
    6.1024  -12.3712    2.4591 C   0  0  0  0  0
    6.9036  -13.6085    2.9259 C   0  0  0  0  0
    6.0722  -14.6769    2.2266 C   0  0  0  0  0
    4.6572  -14.1751    2.5702 C   0  0  0  0  0
    4.6994  -12.7373    2.4545 O   0  0  0  0  0
    3.5213  -14.7534    1.7356 C   0  0  0  0  0
    3.5375  -16.1741    1.7703 O   0  0  0  0  0
    6.3717  -14.6126    0.8286 O   0  0  0  0  0
    6.9103  -13.9122    4.3229 O   0  0  0  0  0
   -1.0827   -3.3495   -1.1378 O   0  0  0  0  0
   -5.5415    0.1340   -1.1277 N   0  0  0  0  0
   -4.9140    1.2959   -1.4485 C   0  0  0  0  0
   -5.5183    2.3078   -1.7935 O   0  0  0  0  0
   -7.1895   -1.9414   -0.6674 O   0  0  0  0  0
   -3.6341   -4.5856    0.2975 H   0  0  0  0  0
   -6.0408   -4.2410    0.0319 H   0  0  0  0  0
   -2.8904   -0.4751   -0.7252 H   0  0  0  0  0
   -1.1237   -1.7187    0.0896 H   0  0  0  0  0
   -1.5859   -4.5359    1.2053 H   0  0  0  0  0
   -1.5859   -3.0510    2.1856 H   0  0  0  0  0
    0.6793   -2.6900    1.5305 H   0  0  0  0  0
    0.3229   -5.5279    2.2403 H   0  0  0  0  0
    0.2173   -4.1814    3.3919 H   0  0  0  0  0
    2.5615   -3.5218    2.8502 H   0  0  0  0  0
    2.6733   -4.8374    1.6759 H   0  0  0  0  0
    2.2594   -6.5056    3.4770 H   0  0  0  0  0
    2.0965   -5.2110    4.6640 H   0  0  0  0  0
    4.4540   -4.5113    4.2581 H   0  0  0  0  0
    4.6253   -5.7654    3.0254 H   0  0  0  0  0
    4.1144   -7.5148    4.7346 H   0  0  0  0  0
    3.9630   -6.2822    5.9771 H   0  0  0  0  0
    6.3013   -5.6046    5.7125 H   0  0  0  0  0
    6.5530   -6.6789    4.3616 H   0  0  0  0  0
    5.9620   -7.4775    7.1907 H   0  0  0  0  0
    5.4505  -11.7252    7.4883 H   0  0  0  0  0
    6.7127   -9.8498    1.4514 H   0  0  0  0  0
    6.3595  -12.1797    1.4076 H   0  0  0  0  0
    7.9413  -13.5614    2.5823 H   0  0  0  0  0
    6.2487  -15.6924    2.5943 H   0  0  0  0  0
    4.4496  -14.3998    3.6250 H   0  0  0  0  0
    3.5870  -14.4315    0.6916 H   0  0  0  0  0
    2.5522  -14.3976    2.1030 H   0  0  0  0  0
    3.3180  -16.4521    2.6785 H   0  0  0  0  0
    5.6317  -15.0085    0.3357 H   0  0  0  0  0
    6.4620  -13.1941    4.8173 H   0  0  0  0  0
   -0.2071   -3.6878   -0.8625 H   0  0  0  0  0
   -6.5538    0.1416   -1.2101 H   0  0  0  0  0
   -3.8195    1.2794   -1.3824 H   0  0  0  0  0
   -7.6561   -2.7794   -0.5110 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  7 35  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  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
 15 57  1  0  0  0
 15 58  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 60  1  0  0  0
 20 21  1  0  0  0
 21 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  1  0  0  0
 27 34  1  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 65  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 31 67  1  0  0  0
 32 68  1  0  0  0
 33 69  1  0  0  0
 34 70  1  0  0  0
 35 71  1  0  0  0
 36 37  1  0  0  0
 36 72  1  0  0  0
 37 38  2  0  0  0
 37 73  1  0  0  0
 39 74  1  0  0  0
M  END

>  <Chemical Name>
Bivalent derivative, 12e

>  <PubChem CID>
25023952

>  <Formula>
C25H35N7O7

>  <Molecular Weight>
545.597000

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

>  <XlogP>
0.300

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CC(=C(C=C1C(CNCCCCCCNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)O)NC=O)O

>  <Isomeric SMILES>
C1=CC(=C(C=C1C(CNCCCCCCNC2=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/C25H35N7O7/c33-11-19-21(37)22(38)25(39-19)32-13-30-20-23(28-12-29-24(20)32)27-8-4-2-1-3-7-26-10-18(36)15-5-6-17(35)16(9-15)31-14-34/h5-6,9,12-14,18-19,21-22,25-26,33,35-38H,1-4,7-8,10-11H2,(H,31,34)(H,27,28,29)/t18?,19-,21-,22-,25-/m1/s1

>  <InChI Key>
RYVVFUHRFAJPCC-NDIYSDBASA-N

