71299653
  -OEChem-05082402392D

 51 47  0     1  0  0  0  0  0999 V2000
   10.0843    6.1371    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.8072    6.3151    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.5301    6.4932    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.6291    8.0380    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.2624    4.4142    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.5497    4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    4.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935    6.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743    5.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8944    6.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6707    5.3270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4980    6.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7200    5.9068    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2155    7.2280    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3989    5.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3012   12.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3012   10.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    3.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    1.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    4.8753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6009    5.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5981    4.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5514    5.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3615    5.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8710    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293    4.3233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401    6.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    3.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034    5.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7090    6.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162    6.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    5.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092    7.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   12.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7642   12.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   10.3464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7642   10.3464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    6.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5772    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
  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
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  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  6   3   1   4   1   5   1  11  -1  13  -1  14  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71299653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvDMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
trisodium;[[(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-oxidophosphoryl] phosphate;trihydrate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N5O10P2.3Na.3H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;;3*1H2/q;3*+1;;;/p-3/t4-,6-,7-,10-;;;;;;/m1....../s1

> <PUBCHEM_IUPAC_INCHIKEY>
ONQRYXMRVZUBOG-QCSRICIXSA-K

> <PUBCHEM_EXACT_MASS>
547.00694249

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18N5Na3O13P2

> <PUBCHEM_MOLECULAR_WEIGHT>
547.19

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

> <PUBCHEM_CACTVS_TPSA>
244

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
547.00694249

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
7

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
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

$$$$