71299667
  -OEChem-04252410232D

 40 40  0     1  0  0  0  0  0999 V2000
    8.4752    2.6846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    2.8627    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6532    0.9617    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.9405    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    3.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    2.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    3.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0615    1.8746    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8888    3.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.4228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    2.2308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.6128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.9202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    3.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.6424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 16  5  1  6  0  0  0
  5 33  1  0  0  0  0
 17  6  1  6  0  0  0
  6 34  1  0  0  0  0
  7 20  1  0  0  0  0
 18 11  1  1  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 26  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  1  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 25 36  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  CHG  4   2   1   3   1   8  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71299667

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuDIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYH8L/MFxCgQQZhZICAgC0REKABUKAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N5O7P.2Na/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21;;/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21);;/q;2*+1/p-2/t5-,7-,8-,11-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
HFOKUKRAZPHTHH-LYYWGVPGSA-L

> <PUBCHEM_EXACT_MASS>
405.04262336

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14N5Na2O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
405.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=C2C(=NC=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>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.04262336

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  11  5
11  21  8
11  22  8
12  22  8
12  23  8
13  21  8
13  25  8
14  24  8
14  25  8
19  20  5
21  23  8
23  24  8
16  5  6
17  6  6

$$$$