70678923
  -OEChem-04162407212D

 50 48  0     1  0  0  0  0  0999 V2000
    9.8781    1.9631    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.6010    2.1411    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.3239    2.3192    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.0562    0.2402    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.4229    3.8640    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.0467    2.4973    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3435    0.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    2.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645    1.1530    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2917    2.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0093    3.0540    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1927    1.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1339    2.9056    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9103    1.5092    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.7375    3.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055    0.7013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3947    1.5093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3919   -0.1088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3452    1.1986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1552    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5138    1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250    1.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    1.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -0.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    0.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100    2.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    1.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    2.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -1.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662    1.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9591    1.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6571    0.9432    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  2  0  0  0  0
  2 35  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  2  0  0  0  0
  3 35  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
 25  8  1  6  0  0  0
  8 42  1  0  0  0  0
 26  9  1  6  0  0  0
  9 43  1  0  0  0  0
 10 29  1  0  0  0  0
 14 33  2  0  0  0  0
 27 20  1  1  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 30  1  0  0  0  0
 21 34  1  0  0  0  0
 21 45  1  0  0  0  0
 22 31  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 24 34  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 36  1  0  0  0  0
 26 28  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  1  0  0  0
 28 39  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 32  2  0  0  0  0
 31 44  1  0  0  0  0
 32 33  1  0  0  0  0
 35 46  1  0  0  0  0
 35 47  1  0  0  0  0
M  CHG  8   4   1   5   1   6   1  12  -1  15  -1  17  -1  18  -1  50   1
M  END
> <PUBCHEM_COMPOUND_CID>
70678923

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
899

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvDMAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHggQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-(phosphonatomethyl)phosphinate;hydron

> <PUBCHEM_IUPAC_CAS_NAME>
trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-(phosphonatomethyl)phosphinate;hydron

> <PUBCHEM_IUPAC_NAME_MARKUP>
trisodium;[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2-amino-6-oxo-3<I>H</I>-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(phosphonatomethyl)phosphinate;hydron

> <PUBCHEM_IUPAC_NAME>
trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(phosphonatomethyl)phosphinate;hydron

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trisodium;[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-(phosphonatomethyl)phosphinate;hydron

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-(phosphonatomethyl)phosphinate;hydron

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18N5O13P3.3Na/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22;;;/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19);;;/q;3*+1/p-3/t4-,6-,7-,10-;;;/m1.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
PZFBXLDUBWIHCT-MSQVLRTGSA-K

> <PUBCHEM_EXACT_MASS>
586.95722939

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15N5Na3O13P3

> <PUBCHEM_MOLECULAR_WEIGHT>
587.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
[H+].C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)(CP(=O)([O-])[O-])[O-])O)O)NC(=NC2=O)N.[Na+].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[H+].C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(CP(=O)([O-])[O-])[O-])O)O)NC(=NC2=O)N.[Na+].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
297

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
586.95722939

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
27  20  5
20  30  8
20  31  8
21  30  8
21  34  8
22  31  8
22  32  8
23  33  8
23  34  8
28  29  5
30  32  8
32  33  8
25  8  6
26  9  6

$$$$