439291
  -OEChem-05302104222D

 95 97  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
    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
    9.2852    2.3690    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
    6.0968    2.3520    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
   13.8494    0.3275    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
    9.7897    1.0479    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
   17.8996    3.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4638    1.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8939    2.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1866    1.3959    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
    2.8660   -4.0444    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
   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
    3.7320   -2.5444    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
   13.7466    1.3222    0.0000 C   0  0  3  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
    2.8660   -3.0444    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
    2.0000   -1.5444    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
   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
   22.3610    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1710    2.7989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0682    3.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0838    2.3906    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
    8.8084    0.4067    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
   14.4154    0.0743    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
   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
   22.6050    3.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6849    3.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0044    4.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4515    3.7298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4598    2.7238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
 31  6  1  6  0  0  0
 32  7  1  6  0  0  0
  7 62  1  0  0  0  0
  8 35  1  0  0  0  0
  9 73  1  0  0  0  0
 10 74  1  0  0  0  0
 12 41  1  0  0  0  0
 14 76  1  0  0  0  0
 15 40  1  0  0  0  0
 15 79  1  0  0  0  0
 17 83  1  0  0  0  0
 19 46  2  0  0  0  0
 20 49  2  0  0  0  0
 21 52  2  0  0  0  0
 22 55  1  0  0  0  0
 22 95  1  0  0  0  0
 23 55  2  0  0  0  0
 34 24  1  1  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 37  2  0  0  0  0
 25 38  1  0  0  0  0
 26 36  2  0  0  0  0
 26 45  1  0  0  0  0
 27 42  1  0  0  0  0
 27 45  2  0  0  0  0
 28 42  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 80  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 86  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 32 34  1  0  0  0  0
 32 57  1  0  0  0  0
 33 35  1  1  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 38  1  0  0  0  0
 37 63  1  0  0  0  0
 38 42  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 46  1  0  0  0  0
 40 64  1  0  0  0  0
 41 65  1  0  0  0  0
 41 66  1  0  0  0  0
 43 67  1  0  0  0  0
 43 68  1  0  0  0  0
 43 69  1  0  0  0  0
 44 70  1  0  0  0  0
 44 71  1  0  0  0  0
 44 72  1  0  0  0  0
 45 75  1  0  0  0  0
 47 48  1  0  0  0  0
 47 81  1  0  0  0  0
 47 82  1  0  0  0  0
 48 49  1  0  0  0  0
 48 84  1  0  0  0  0
 48 85  1  0  0  0  0
 50 51  1  0  0  0  0
 50 87  1  0  0  0  0
 50 88  1  0  0  0  0
 51 89  1  0  0  0  0
 51 90  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 53 91  1  0  0  0  0
 54 92  1  0  0  0  0
 54 93  1  0  0  0  0
 54 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439291

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
24

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADxzl1waH+L/MFxioQQfxfIKAgC0RELABUKFoVBCDWB5oyEAeRAgPNgLzACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-3-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxo-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-3-[2-[[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethylthio]-2-methyl-3-oxopropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-3-[2-[3-[[4-[[[(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]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-3-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxidanylidene-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-3-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylthio]-3-keto-2-methyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18?,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MZFOKIKEPGUZEN-PNEPRAIJSA-N

> <PUBCHEM_XLOGP3_AA>
-5.4

> <PUBCHEM_EXACT_MASS>
867.13125424

> <PUBCHEM_MOLECULAR_FORMULA>
C25H40N7O19P3S

> <PUBCHEM_MOLECULAR_WEIGHT>
867.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(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)O

> <PUBCHEM_CACTVS_TPSA>
426

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
867.13125424

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
40  15  3
34  24  5
24  36  8
24  37  8
25  37  8
25  38  8
26  36  8
26  45  8
27  42  8
27  45  8
33  35  5
36  38  8
38  42  8
53  54  5
31  6  6
32  7  6

$$$$
