135565374
  -OEChem-04292400002D

 63 64  0     1  0  0  0  0  0999 V2000
    6.8671   -0.0503    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.5503    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.3671    0.8158    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.5010   -2.4163    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.5127    1.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0885    4.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9605    3.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    0.8158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.5503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4766    2.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1763    2.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6455    1.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7380    3.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    4.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    5.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6818    3.1522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7036    2.9442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1818    2.2861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    1.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.5503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -4.0503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8408    2.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7537    2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5637    3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5481    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2916    3.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1248    2.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    2.8061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6316    1.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    2.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7241    4.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708    3.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4194    0.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9631    4.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9475    5.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8793    5.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
 25  7  1  1  0  0  0
  7 52  1  0  0  0  0
 26  8  1  1  0  0  0
  8 53  1  0  0  0  0
  9 31  1  0  0  0  0
 34 10  1  6  0  0  0
 29 11  1  6  0  0  0
 11 58  1  0  0  0  0
 30 12  1  6  0  0  0
 12 59  1  0  0  0  0
 32 13  1  1  0  0  0
 13 60  1  0  0  0  0
 19 39  2  0  0  0  0
 27 20  1  6  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 36  2  0  0  0  0
 21 38  1  0  0  0  0
 22 35  1  0  0  0  0
 22 40  2  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 61  1  0  0  0  0
 24 40  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 31  1  6  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 45  1  0  0  0  0
 30 33  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 34  1  0  0  0  0
 32 49  1  0  0  0  0
 33 37  1  6  0  0  0
 33 50  1  0  0  0  0
 34 51  1  0  0  0  0
 35 38  2  0  0  0  0
 36 57  1  0  0  0  0
 37 54  1  0  0  0  0
 37 55  1  0  0  0  0
 37 56  1  0  0  0  0
 38 39  1  0  0  0  0
M  CHG  4   3   1   4   1  15  -1  17  -1
M  END
> <PUBCHEM_COMPOUND_CID>
135565374

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vDMAAAAAAAAAAAAAAAAAAWJAAAAkQAAAAAAAAEABgAAAHgAQCCAACBzxlgcHuBfMFxCoQQdxdICAgC0XEKABUAGoVECTWApAyCAeQIgPAQLXAGHwcAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl] phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl] phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2-amino-6-oxo-1<I>H</I>-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate

> <PUBCHEM_IUPAC_NAME>
disodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;[[(2R,3S,4R,5R)-5-(2-amino-6-keto-1H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl] phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H25N5O15P2.2Na/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27;;/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27);;/q;2*+1/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
BUWGXAMQXMUESR-JLTDHLQRSA-L

> <PUBCHEM_EXACT_MASS>
633.04612760

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23N5Na2O15P2

> <PUBCHEM_MOLECULAR_WEIGHT>
633.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
313

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
633.04612760

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
34  10  6
29  11  6
30  12  6
32  13  5
27  20  6
20  35  8
20  36  8
21  36  8
21  38  8
22  35  8
22  40  8
23  39  8
23  40  8
28  31  6
33  37  6
35  38  8
38  39  8
25  7  5
26  8  5

$$$$
