70700202
  -OEChem-05082416492D

 47 47  0     1  0  0  0  0  0999 V2000
    8.4752    2.2720    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.1980    2.4500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532    0.5491    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313   -1.1738    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6689   -0.8539    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.9405    0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    3.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2449   -0.3637    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.5661    0.1408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7404    0.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    1.8182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.2002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.5075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6131    2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428    3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  2  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
 24  7  1  6  0  0  0
  7 40  1  0  0  0  0
 25  8  1  6  0  0  0
  8 41  1  0  0  0  0
  9 28  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 26 19  1  1  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 30  2  0  0  0  0
 20 31  1  0  0  0  0
 21 29  2  0  0  0  0
 21 33  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  2  0  0  0  0
 23 32  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 34  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 28  1  1  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
 28 39  1  0  0  0  0
 29 31  1  0  0  0  0
 30 42  1  0  0  0  0
 31 32  2  0  0  0  0
 33 43  1  0  0  0  0
M  CHG  4   4   1   5   1  16  -1  17  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70700202

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvDMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-phosphonooxyphosphoryl] phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;[[(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-phosphonooxyphosphoryl] phosphate

> <PUBCHEM_IUPAC_NAME>
disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phosphonooxyphosphoryl] phosphate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-phosphonooxy-phosphoryl] phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N5O13P3.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-31(24,27-29(18,19)20)28-30(21,22)23;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)(H2,21,22,23);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
QIXBLAVUHUDNMK-IDIVVRGQSA-L

> <PUBCHEM_EXACT_MASS>
550.95963508

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N5Na2O13P3

> <PUBCHEM_MOLECULAR_WEIGHT>
551.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(OP(=O)(O)O)OP(=O)([O-])[O-])O)O)N.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(OP(=O)(O)O)OP(=O)([O-])[O-])O)O)N.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
285

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
550.95963508

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  9  3
26  19  5
19  29  8
19  30  8
20  30  8
20  31  8
21  29  8
21  33  8
22  32  8
22  33  8
27  28  5
29  31  8
31  32  8
24  7  6
25  8  6

$$$$