21706
  -OEChem-05302104172D

 81 86  0     1  0  0  0  0  0999 V2000
    8.4752    2.0939    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.6438    2.6281    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.1980    2.2720    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.9209    2.4500    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405    0.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1464    2.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9786    0.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8153    0.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5566    2.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7309    3.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0521    3.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2355    1.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    1.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    3.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5073    1.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    1.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3345    3.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8669    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.5379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2607    3.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039    0.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3359    0.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2020    2.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    0.8321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4801    1.3131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    1.6401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4857    1.4193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8884    2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.3294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2795    2.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3667    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039    1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2720    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4699    2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3359    1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4699    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0993    1.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8871    1.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0499    2.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2481    3.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7142    3.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9214    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6676   -0.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0059    0.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9620    3.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4699   -0.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.0432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7389    1.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2020    2.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6885    4.0432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428    3.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2541    1.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  2  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  2  0  0  0  0
  5 38  1  0  0  0  0
  5 40  1  0  0  0  0
  6 39  1  0  0  0  0
  6 41  1  0  0  0  0
 34  7  1  6  0  0  0
  7 66  1  0  0  0  0
 35  8  1  6  0  0  0
  8 67  1  0  0  0  0
 36  9  1  6  0  0  0
  9 68  1  0  0  0  0
 37 10  1  6  0  0  0
 10 69  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 15 78  1  0  0  0  0
 16 79  1  0  0  0  0
 20 80  1  0  0  0  0
 21 81  1  0  0  0  0
 38 24  1  1  0  0  0
 24 44  1  0  0  0  0
 24 46  1  0  0  0  0
 39 25  1  1  0  0  0
 25 45  1  0  0  0  0
 25 47  1  0  0  0  0
 26 46  2  0  0  0  0
 26 48  1  0  0  0  0
 27 47  2  0  0  0  0
 27 49  1  0  0  0  0
 28 44  2  0  0  0  0
 28 52  1  0  0  0  0
 29 45  2  0  0  0  0
 29 53  1  0  0  0  0
 30 50  1  0  0  0  0
 30 52  2  0  0  0  0
 31 51  1  0  0  0  0
 31 53  2  0  0  0  0
 32 50  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 51  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 36  1  0  0  0  0
 34 38  1  0  0  0  0
 34 54  1  0  0  0  0
 35 37  1  0  0  0  0
 35 39  1  0  0  0  0
 35 55  1  0  0  0  0
 36 40  1  0  0  0  0
 36 56  1  0  0  0  0
 37 41  1  0  0  0  0
 37 57  1  0  0  0  0
 38 58  1  0  0  0  0
 39 59  1  0  0  0  0
 40 42  1  1  0  0  0
 40 60  1  0  0  0  0
 41 43  1  1  0  0  0
 41 61  1  0  0  0  0
 42 62  1  0  0  0  0
 42 63  1  0  0  0  0
 43 64  1  0  0  0  0
 43 65  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 46 70  1  0  0  0  0
 47 71  1  0  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
 52 72  1  0  0  0  0
 53 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
27

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7/gOAAAAAAAAAAAAAAAAAAWLEiQAsWAAAAAAAAFgB/gAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YOAHKNVSNCMZGQ-XPWFQUROSA-N

> <PUBCHEM_XLOGP3>
-8.3

> <PUBCHEM_EXACT_MASS>
836.04826669

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N10O19P4

> <PUBCHEM_MOLECULAR_WEIGHT>
836.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N

> <PUBCHEM_CACTVS_TPSA>
434

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
836.04826669

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
53

> <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>
37  10  6
38  24  5
24  44  8
24  46  8
39  25  5
25  45  8
25  47  8
26  46  8
26  48  8
27  47  8
27  49  8
28  44  8
28  52  8
29  45  8
29  53  8
30  50  8
30  52  8
31  51  8
31  53  8
40  42  5
41  43  5
44  48  8
45  49  8
48  50  8
49  51  8
34  7  6
35  8  6
36  9  6

$$$$
