45273775
  -OEChem-09071709552D

 55 57  0     1  0  0  0  0  0999 V2000
    5.0474   -0.1745    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4104    1.5191    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.7735    3.2126    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.4026   -3.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -4.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -2.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548   -1.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    0.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -0.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    2.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    2.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    4.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251    3.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    2.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -5.3882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -6.9977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4996    6.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    7.5514    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8848    8.5030    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.9405   -4.1303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422   -3.1303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -4.4377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917   -2.8197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844   -1.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -6.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8292    5.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -4.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -3.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -4.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -2.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -1.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -2.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -4.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -2.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -6.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -8.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -8.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590   -0.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    1.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    4.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845    5.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483    6.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812    5.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1851    3.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
 25  5  1  1  0  0  0
  5 43  1  0  0  0  0
 26  6  1  1  0  0  0
  6 44  1  0  0  0  0
  7 29  1  0  0  0  0
  9 49  1  0  0  0  0
 12 50  1  0  0  0  0
 14 35  1  0  0  0  0
 15 55  1  0  0  0  0
 27 17  1  6  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 31  2  0  0  0  0
 18 32  1  0  0  0  0
 19 30  2  0  0  0  0
 19 34  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  2  0  0  0  0
 21 33  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 37  1  0  0  0  0
 26 28  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 29  1  6  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
 30 32  1  0  0  0  0
 31 45  1  0  0  0  0
 32 33  2  0  0  0  0
 34 46  1  0  0  0  0
 35 36  1  0  0  0  0
 35 51  1  0  0  0  0
 35 52  1  0  0  0  0
 36 53  1  0  0  0  0
 36 54  1  0  0  0  0
M  CHG  2  23   1  24  -1
M  END
> <PUBCHEM_COMPOUND_CID>
45273775

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
973

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBz/AMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAYCCAACBzhlwYF8L9MFxCiQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19N8O13P3/c13-10-7-11(16-4-15-10)20(5-17-7)12-9(22)8(21)6(31-12)3-30-35(25,26)33-36(27,28)32-34(23,24)29-2-1-18-19-14/h4-6,8-9,12,21-22H,1-3H2,(H,23,24)(H,25,26)(H,27,28)(H2,13,15,16)/t6-,8-,9-,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WVTIZMIEZXCAML-WOUKDFQISA-N

> <PUBCHEM_XLOGP3>
-4.3

> <PUBCHEM_EXACT_MASS>
576.028

> <PUBCHEM_MOLECULAR_FORMULA>
C12H19N8O13P3

> <PUBCHEM_MOLECULAR_WEIGHT>
576.248

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCN=[N+]=[N-])O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCN=[N+]=[N-])O)O

> <PUBCHEM_CACTVS_TPSA>
283

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
576.028

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  17  6
17  30  8
17  31  8
18  31  8
18  32  8
19  30  8
19  34  8
20  33  8
20  34  8
28  29  6
30  32  8
32  33  8
25  5  5
26  6  5

$$$$