24867484
  -OEChem-05122405292D

 45 48  0     1  0  0  0  0  0999 V2000
   10.7062   -3.5918    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0348   -0.6146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.6407    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.7747    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1783    0.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    2.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.6407    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    0.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393    2.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341    3.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908    1.9919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.6407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2320    0.6407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1783    1.9454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7619    1.1407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3660    0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455    1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2960    1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8836    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7027   -1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6812   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920   -2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3490   -1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0599   -3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0384   -2.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    2.4859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -0.2045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    2.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436    0.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    3.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557    4.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4523    2.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1187    1.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8738   -0.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853   -2.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9557   -1.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8672   -3.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  7 20  1  0  0  0  0
 18  8  1  6  0  0  0
  8 38  1  0  0  0  0
 19 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 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  6  0  0  0
 17 20  1  0  0  0  0
 17 33  1  1  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  2  0  0  0  0
 28 43  1  0  0  0  0
 29 31  2  0  0  0  0
 29 44  1  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
M  CHG  2   4   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24867484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uCJEAAAAAAAAAAAAAAAAAWJAAAA8SIAAAAAAAFgB/AAAHgYQCCAACB7h1yY18b9MFxigQSZjZICC0C1xHbAJ2DgoVpiLeCLh21CeZAgvgALbiCfwMAIAAAIAAAAAAAAABAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(4aR,6S,7S,7aS)-6-[6-amino-8-(4-chlorophenyl)sulfanyl-purin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(4aR,6S,7S,7aS)-6-[6-amino-8-[(4-chlorophenyl)thio]-9-purinyl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(4<I>a</I><I>R</I>,6<I>S</I>,7<I>S</I>,7<I>a</I><I>S</I>)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-oxido-2-oxo-4<I>a</I>,6,7,7<I>a</I>-tetrahydro-4<I>H</I>-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

> <PUBCHEM_IUPAC_NAME>
sodium;(4aR,6S,7S,7aS)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(4aR,6S,7S,7aS)-6-[6-azanyl-8-(4-chlorophenyl)sulfanyl-purin-9-yl]-2-oxidanidyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(4aR,6S,7S,7aS)-6-[6-amino-8-[(4-chlorophenyl)thio]purin-9-yl]-2-keto-2-oxido-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15ClN5O6PS.Na/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12;/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20);/q;+1/p-1/t9-,11+,12-,15+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
YIJFVHMIFGLKQL-ICPFZEBASA-M

> <PUBCHEM_EXACT_MASS>
492.9988633

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14ClN5NaO6PS

> <PUBCHEM_MOLECULAR_WEIGHT>
493.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@@H]([C@H](O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.9988633

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4  9  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  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
16  32  6
17  33  5
21  23  8
23  24  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
18  8  6

$$$$