49800966
  -OEChem-05102423522D

 57 51  0     1  0  0  0  0  0999 V2000
    1.5000    7.4439    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    6.5779    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    4.1783    6.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    7.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    6.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    8.6992    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5000    7.4439    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0000    8.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0555    7.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9854    4.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9854    7.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9854   12.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9854   14.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9854    2.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9854    9.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    6.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    6.4439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    8.7272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    9.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9908    7.7952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    7.4439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2320    6.4439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1783    7.7486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7619    6.9439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3660    5.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    7.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    6.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    7.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    8.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836    9.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    8.2891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    5.5987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    7.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0436    6.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    5.4690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    5.4690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    5.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557   10.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4523    8.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1187    7.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925    7.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5186    7.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224    5.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    5.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224    7.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    7.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224   12.7863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485   12.7863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224   15.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485   15.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224    2.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    2.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224   10.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485   10.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  5 26  1  0  0  0  0
 24  6  1  1  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 25 17  1  6  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  6  0  0  0
 23 26  1  0  0  0  0
 23 33  1  1  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 29  1  0  0  0  0
 28 38  1  0  0  0  0
 29 30  2  0  0  0  0
 31 39  1  0  0  0  0
M  CHG  3   2   2   6  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
49800966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAIAACAAAAAAAAAAAAAAAWJAAAAsSAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFRCgQQZhZICAgC0REKABUCAoVBCDSAJAyEAeBAgPAALSACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
magnesium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-olate;octahydrate

> <PUBCHEM_IUPAC_CAS_NAME>
magnesium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-olate;octahydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
magnesium;(4<I>a</I><I>R</I>,6<I>R</I>,7<I>R</I>,7<I>a</I><I>S</I>)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo-4<I>a</I>,6,7,7<I>a</I>-tetrahydro-4<I>H</I>-furo[3,2-d][1,3,2]dioxaphosphinin-7-olate;octahydrate

> <PUBCHEM_IUPAC_NAME>
magnesium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-olate;octahydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
magnesium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxidanidyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-olate;octahydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
magnesium;(4aR,6R,7R,7aS)-6-adenin-9-yl-2-keto-2-oxido-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-olate;octahydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11N5O6P.Mg.8H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7;;;;;;;;;/h2-4,6-7,10H,1H2,(H,17,18)(H2,11,12,13);;8*1H2/q-1;+2;;;;;;;;/p-1/t4-,6-,7-,10-;;;;;;;;;/m1........./s1

> <PUBCHEM_IUPAC_INCHIKEY>
OINYRVOBJFOZEQ-HCPZZMJLSA-M

> <PUBCHEM_EXACT_MASS>
495.1064292

> <PUBCHEM_MOLECULAR_FORMULA>
C10H26MgN5O14P

> <PUBCHEM_MOLECULAR_WEIGHT>
495.62

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)[O-])OP(=O)(O1)[O-].O.O.O.O.O.O.O.O.[Mg+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)[O-])OP(=O)(O1)[O-].O.O.O.O.O.O.O.O.[Mg+2]

> <PUBCHEM_CACTVS_TPSA>
169

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.1064292

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  17  6
17  27  8
17  28  8
18  28  8
18  29  8
19  27  8
19  31  8
20  30  8
20  31  8
22  32  6
23  33  5
27  29  8
29  30  8
24  6  5

$$$$