71299735
  -OEChem-04242423532D

 44 45  0     1  0  0  0  0  0999 V2000
    8.4752    2.1181    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.1980    2.2961    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.0200    4.0190    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.9405    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    3.2090    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1109    1.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    1.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.6643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026    0.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    1.3536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    0.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.3715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6328    3.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400    3.1359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.7421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6131    2.2514    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  2  0  0  0  0
  1 26  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  2 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
 18  5  1  6  0  0  0
  5 35  1  0  0  0  0
 19  6  1  6  0  0  0
  6 36  1  0  0  0  0
  7 22  1  0  0  0  0
  8 40  1  0  0  0  0
 11 44  1  0  0  0  0
 21 13  1  1  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  2  0  0  0  0
 14 25  1  0  0  0  0
 15 23  2  0  0  0  0
 15 28  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  2  0  0  0  0
 17 27  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  1  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  2  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 28 41  1  0  0  0  0
M  CHG  2   3   1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71299735

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvCMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHggQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methyl-hydroxy-phosphinate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphinate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphinate

> <PUBCHEM_IUPAC_NAME>
sodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphinate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methyl-oxidanyl-phosphinate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methyl-hydroxy-phosphinate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17N5O9P2.Na/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21;/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21);/q;+1/p-1/t5-,7-,8-,11-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
RFGZKSPLJPHQMI-YCSZXMBFSA-M

> <PUBCHEM_EXACT_MASS>
447.03209538

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N5NaO9P2

> <PUBCHEM_MOLECULAR_WEIGHT>
447.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(CP(=O)(O)[O-])O)O)O)N.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)[O-])O)O)O)N.[Na+]

> <PUBCHEM_CACTVS_TPSA>
226

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.03209538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
3  10  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  13  5
13  23  8
13  24  8
14  24  8
14  25  8
15  23  8
15  28  8
16  27  8
16  28  8
20  22  5
23  25  8
25  27  8
18  5  6
19  6  6

$$$$