69439722
  -OEChem-05142417432D

 43 41  0     1  0  0  0  0  0999 V2000
   10.0841    6.1371    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.8069    6.3151    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.2621    4.4142    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.5494    4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    4.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    6.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2740    5.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    6.7235    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6705    5.3270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4977    6.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395    9.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    3.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    1.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115    4.8753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6006    5.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5978    4.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5512    5.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3612    5.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309    5.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0398    6.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    3.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1031    5.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088    6.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160    6.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    5.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089    7.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4908    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764    9.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9025    9.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    4.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8565    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
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
 18  5  1  6  0  0  0
  5 34  1  0  0  0  0
 19  6  1  6  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 20 13  1  1  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  2  0  0  0  0
 14 25  1  0  0  0  0
 15 23  2  0  0  0  0
 15 27  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  2  0  0  0  0
 17 26  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  1  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  2  0  0  0  0
 27 37  1  0  0  0  0
M  CHG  4   2   1   3   1   8  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
69439722

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvDIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <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]methyl phosphate;dihydrate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O7P.2Na.2H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;;2*1H2/q;2*+1;;/p-2/t4-,6-,7-,10-;;;;/m1..../s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZSPLBWXXOWMCCI-KWIZKVQNSA-L

> <PUBCHEM_EXACT_MASS>
427.04810267

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16N5Na2O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
427.22

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

> <PUBCHEM_CACTVS_TPSA>
194

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.04810267

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  13  5
13  23  8
13  24  8
14  24  8
14  25  8
15  23  8
15  27  8
16  26  8
16  27  8
21  22  5
23  25  8
25  26  8
18  5  6
19  6  6

$$$$