49801965
  -OEChem-04262423212D

 40 40  0     1  0  0  0  0  0999 V2000
    1.5000    1.9750    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.1089    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.1783    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    1.9750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0000    2.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261    6.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261    9.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    1.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    0.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    3.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    3.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9908    2.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2320    0.9749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1783    2.2797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7619    1.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3660    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836    3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    2.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    0.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    2.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0436    0.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    4.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4523    2.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1187    1.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631    6.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    6.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631    9.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    9.3342    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 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  5 20  1  0  0  0  0
 18  6  1  1  0  0  0
  6 32  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 19 11  1  6  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  1  0  0  0  0
 13 21  2  0  0  0  0
 13 25  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
 15 24  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  6  0  0  0
 17 20  1  0  0  0  0
 17 27  1  1  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  2  0  0  0  0
 25 34  1  0  0  0  0
M  CHG  2   2   1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
49801965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvCIAAAAAAAAAAAAAAAAAAWJAAAAsSAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(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-ol;dihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(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-ol;dihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(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-ol;dihydrate

> <PUBCHEM_IUPAC_NAME>
sodium;(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-ol;dihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(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-ol;dihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(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-ol;dihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N5O6P.Na.2H2O/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;;;/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);;2*1H2/q;+1;;/p-1/t4-,6-,7-,10-;;;/m1.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
TYJYXPLDLMHETO-MSQVLRTGSA-M

> <PUBCHEM_EXACT_MASS>
387.05559373

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15N5NaO8P

> <PUBCHEM_MOLECULAR_WEIGHT>
387.22

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

> <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.[Na+]

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.05559373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  7  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  11  6
11  21  8
11  22  8
12  22  8
12  23  8
13  21  8
13  25  8
14  24  8
14  25  8
16  26  6
17  27  5
21  23  8
23  24  8
18  6  5

$$$$