135414245
 OpenBabel05082101102D

 36 36  0  0  1  0  0  0  0  0999 V2000
    5.5843    3.1624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474    4.8560    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.2779    2.7994    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.9395   -0.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855   -1.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892    0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    2.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770    4.1140    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5359    3.4698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6328    2.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -2.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -3.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775   -0.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4792    0.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5259   -1.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5287    0.5173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2213    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -2.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794   -1.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833    0.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -1.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    0.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    1.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    1.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523   -1.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552    0.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -2.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6660    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 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 20  1  0  0  0  0
  8 24  2  0  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  2  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 36  1  0  0  0  0
 16  5  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  6  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  6  0  0  0
 18 12  1  0  0  0  0
 18 28  1  1  0  0  0
 19 20  1  0  0  0  0
 19 29  1  1  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 35  1  0  0  0  0
M  CHG  4   2   1   3   1   9  -1  10  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
135414245

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
544

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvDIAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUIGoVECDWApAyCAeQIgPAgLTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-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-1<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-1H-purin-9-yl)oxolan-2-yl]methyl phosphate

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-keto-1H-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>
392.010989

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H11N4Na2O8P

>  <PUBCHEM_MOLECULAR_WEIGHT>
392.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=O)N1)N=CN2[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>
392.010989

>  <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>
18  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
17  6  5

$$$$
