20819
  -OEChem-05102418562D

 36 36  0     1  0  0  0  0  0999 V2000
    5.0474    3.1624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    4.8560    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.7410    2.7994    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.4026   -0.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -1.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    2.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    4.1140    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9990    3.4698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0958    2.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -0.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -1.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    0.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    0.5173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -0.5129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -0.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    0.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    1.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    1.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -1.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    0.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
 16  5  1  1  0  0  0
  5 32  1  0  0  0  0
 18  6  1  1  0  0  0
  6 33  1  0  0  0  0
  7 20  1  0  0  0  0
  8 24  2  0  0  0  0
 17 12  1  6  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 35  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  6  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  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 25 36  1  0  0  0  0
M  CHG  4   2   1   3   1   9  -1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
20819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvDIAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUIGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(6-oxo-3<I>H</I>-purin-9-yl)oxolan-2-yl]methyl phosphate

> <PUBCHEM_IUPAC_NAME>
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl phosphate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-keto-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N4O8P.2Na/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
AANLCWYVVNBGEE-IDIVVRGQSA-L

> <PUBCHEM_EXACT_MASS>
392.01098888

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11N4Na2O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
392.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.01098888

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  12  6
12  21  8
12  22  8
13  22  8
13  23  8
14  21  8
14  25  8
15  24  8
15  25  8
19  20  6
21  23  8
23  24  8
16  5  5
18  6  5

$$$$