70698365
  -OEChem-05092402162D

 66 72  0     1  0  0  0  0  0999 V2000
    9.5917   -1.0924    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.7257    0.1396    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.3009    2.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586   -3.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9577    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2257   -0.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7257   -1.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2257    1.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733    1.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -1.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5877   -1.1814    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0186    0.8467    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0127   -1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -0.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7896    3.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848   -3.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215    5.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -3.6222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5227    2.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -5.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6794    4.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -6.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    5.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -5.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9577    1.0057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7257   -1.5924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0917    1.5057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2257   -2.4584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6948    1.6727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7539   -1.8016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2896    2.5805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6508   -2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   -2.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817   -4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3845    4.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846    4.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -4.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9351    4.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4732    3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -5.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7347    0.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252   -0.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4047    2.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5704   -3.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0843    2.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753   -2.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088    2.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830   -3.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   -3.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083   -2.6705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0136    0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0652    1.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659    0.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -1.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7779    4.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -2.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9347    2.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530   -6.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7306    6.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6799    6.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214   -6.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
 29  9  1  6  0  0  0
  9 57  1  0  0  0  0
 30 10  1  6  0  0  0
 10 58  1  0  0  0  0
 31 15  1  1  0  0  0
 15 35  1  0  0  0  0
 15 37  1  0  0  0  0
 32 16  1  1  0  0  0
 16 36  1  0  0  0  0
 16 38  1  0  0  0  0
 17 37  2  0  0  0  0
 17 39  1  0  0  0  0
 18 38  2  0  0  0  0
 18 40  1  0  0  0  0
 19 35  2  0  0  0  0
 19 43  1  0  0  0  0
 20 36  2  0  0  0  0
 20 44  1  0  0  0  0
 21 41  1  0  0  0  0
 21 43  2  0  0  0  0
 22 42  1  0  0  0  0
 22 44  2  0  0  0  0
 23 41  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 42  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  1  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 26 46  1  1  0  0  0
 27 34  1  0  0  0  0
 27 47  1  6  0  0  0
 28 33  1  0  0  0  0
 28 48  1  6  0  0  0
 29 31  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 59  1  0  0  0  0
 38 60  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 43 61  1  0  0  0  0
 44 62  1  0  0  0  0
M  CHG  2  11  -1  12  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70698365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7/AMAAAAAAAAAAAAAAAAAAWLEiQAsWAAAAAAAAFgB/gAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,6<I>R</I>,8<I>R</I>,9<I>R</I>,10<I>S</I>,15<I>R</I>,17<I>R</I>,18<I>R</I>)-8,17-bis(6-aminopurin-9-yl)-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3&lambda;<SUP>5</SUP>,12&lambda;<SUP>5</SUP>-diphosphatricyclo[13.3.0.0<SUP>6,10</SUP>]octadecane-9,18-diol

> <PUBCHEM_IUPAC_NAME>
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanidyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-diadenin-9-yl-3,12-diketo-3,12-dioxido-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PDXMFTWFFKBFIN-XPWFQUROSA-L

> <PUBCHEM_XLOGP3_AA>
-5.3

> <PUBCHEM_EXACT_MASS>
656.08939017

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N10O12P2-2

> <PUBCHEM_MOLECULAR_WEIGHT>
656.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)[O-])[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)[O-])[O-]

> <PUBCHEM_CACTVS_TPSA>
315

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
656.08939017

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  10  6
31  15  5
15  35  8
15  37  8
32  16  5
16  36  8
16  38  8
17  37  8
17  39  8
18  38  8
18  40  8
19  35  8
19  43  8
20  36  8
20  44  8
21  41  8
21  43  8
22  42  8
22  44  8
25  45  5
26  46  5
27  47  6
28  48  6
35  39  8
36  40  8
39  41  8
40  42  8
29  9  6

$$$$