87642
  -OEChem-05302104192D

 84 86  0     1  0  0  0  0  0999 V2000
   21.4481    2.6208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    3.0224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    1.7827    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.1980    1.9607    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    1.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    3.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    3.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    2.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8494    0.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    0.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4538    2.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    1.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8996    3.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4695    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9152    1.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.3289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026    0.5209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    1.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8337    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7466    1.3222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9209    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2421    2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4254    0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5566    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2795    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1923    1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0024    2.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7252    2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6381    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.7283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2444    0.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2685    2.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    2.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8080    2.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4952    3.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6761    2.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8595    1.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723    0.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914    0.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8346    4.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    3.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4154    0.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5332    0.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6271    2.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8342    2.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428    3.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8447    1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6376    1.2468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9789    1.2396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0728    2.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2800    2.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2905    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0833    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0141    2.3677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 48  1  0  0  0  0
  1 84  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
 28  6  1  6  0  0  0
 29  7  1  6  0  0  0
  7 55  1  0  0  0  0
  8 32  1  0  0  0  0
  9 38  1  0  0  0  0
 11 66  1  0  0  0  0
 12 67  1  0  0  0  0
 37 14  1  6  0  0  0
 14 69  1  0  0  0  0
 15 70  1  0  0  0  0
 17 76  1  0  0  0  0
 18 42  2  0  0  0  0
 20 46  2  0  0  0  0
 31 21  1  1  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 34  2  0  0  0  0
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 24 43  2  0  0  0  0
 25 42  1  0  0  0  0
 25 44  1  0  0  0  0
 25 71  1  0  0  0  0
 26 41  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 79  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
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 29 50  1  0  0  0  0
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 32 53  1  0  0  0  0
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 34 56  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 42  1  0  0  0  0
 37 57  1  0  0  0  0
 38 58  1  0  0  0  0
 38 59  1  0  0  0  0
 39 60  1  0  0  0  0
 39 61  1  0  0  0  0
 39 62  1  0  0  0  0
 40 63  1  0  0  0  0
 40 64  1  0  0  0  0
 40 65  1  0  0  0  0
 43 68  1  0  0  0  0
 44 45  1  0  0  0  0
 44 74  1  0  0  0  0
 44 75  1  0  0  0  0
 45 46  1  0  0  0  0
 45 77  1  0  0  0  0
 45 78  1  0  0  0  0
 47 48  1  0  0  0  0
 47 80  1  0  0  0  0
 47 81  1  0  0  0  0
 48 82  1  0  0  0  0
 48 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87642

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH8L/MFxSoQQdxdIKAgC0REKABUKFoVBCDWBpAyEAeRAgPFgLTACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-(2-mercaptoethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3<I>R</I>)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-3-hydroxy-4-keto-4-[[3-keto-3-(2-mercaptoethylamino)propyl]amino]-2,2-dimethyl-butyl] hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RGJOEKWQDUBAIZ-IBOSZNHHSA-N

> <PUBCHEM_XLOGP3>
-5.8

> <PUBCHEM_EXACT_MASS>
767.11521025

> <PUBCHEM_MOLECULAR_FORMULA>
C21H36N7O16P3S

> <PUBCHEM_MOLECULAR_WEIGHT>
767.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O

> <PUBCHEM_CACTVS_TPSA>
348

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
767.11521025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
37  14  6
31  21  5
21  33  8
21  34  8
22  34  8
22  36  8
23  33  8
23  43  8
24  41  8
24  43  8
30  32  5
33  36  8
36  41  8
28  6  6
29  7  6

$$$$
