49852422
  -OEChem-05302104312D

 98100  0     1  0  0  0  0  0999 V2000
   21.4481    2.6080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    3.0097    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    1.7699    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.1980    1.9480    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    3.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    3.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    2.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    1.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8494    0.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    2.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    1.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4538    2.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8996    3.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4638    1.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8939    2.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1866    1.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.8619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4695    1.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9152    1.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.3161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026    0.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    1.0054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8337    1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7466    1.3094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9209    2.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2421    2.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4254    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5566    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2795    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1923    1.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0024    2.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7252    2.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6381    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1710    2.7861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0682    3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3610    2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8782    4.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0838    2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.7537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2444    0.9458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2685    2.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    2.5575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8080    2.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4952    3.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6761    2.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8595    1.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723    0.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914    0.5517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8346    4.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    3.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4154    0.0615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5332    0.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6271    2.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8342    2.5053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428    3.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8447    1.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6376    1.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9789    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0728    2.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2800    2.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2905    1.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0833    1.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6050    3.0393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7974    4.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4719    3.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2418    3.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3804    4.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5147    4.8694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4598    2.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  1 54  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 12  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 13  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 63  1  0  0  0  0
  8 35  1  0  0  0  0
  9 74  1  0  0  0  0
 10 75  1  0  0  0  0
 13 41  1  0  0  0  0
 14 77  1  0  0  0  0
 40 15  1  6  0  0  0
 15 80  1  0  0  0  0
 17 84  1  0  0  0  0
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 20 49  2  0  0  0  0
 21 54  2  0  0  0  0
 22 56  1  0  0  0  0
 22 98  1  0  0  0  0
 23 56  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 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 81  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 87  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 32 34  1  0  0  0  0
 32 58  1  0  0  0  0
 33 35  1  1  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 36 38  1  0  0  0  0
 37 64  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 65  1  0  0  0  0
 41 66  1  0  0  0  0
 41 67  1  0  0  0  0
 43 68  1  0  0  0  0
 43 69  1  0  0  0  0
 43 70  1  0  0  0  0
 44 71  1  0  0  0  0
 44 72  1  0  0  0  0
 44 73  1  0  0  0  0
 45 76  1  0  0  0  0
 47 48  1  0  0  0  0
 47 82  1  0  0  0  0
 47 83  1  0  0  0  0
 48 49  1  0  0  0  0
 48 85  1  0  0  0  0
 48 86  1  0  0  0  0
 50 51  1  0  0  0  0
 50 88  1  0  0  0  0
 50 89  1  0  0  0  0
 51 90  1  0  0  0  0
 51 91  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 52 56  1  0  0  0  0
 52 92  1  0  0  0  0
 53 55  1  0  0  0  0
 53 93  1  0  0  0  0
 53 94  1  0  0  0  0
 55 95  1  0  0  0  0
 55 96  1  0  0  0  0
 55 97  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49852422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
24

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

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

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[2-[3-[[(2R)-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]ethylsulfanylcarbonyl]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[2-[[3-[[(2R)-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]-oxomethyl]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[2-[3-[[(2<I>R</I>)-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]ethylsulfanylcarbonyl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[2-[3-[[(2R)-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]ethylsulfanylcarbonyl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[2-[3-[[(2R)-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]ethylsulfanylcarbonyl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[2-[3-[[(2R)-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]carbonylbutyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,17+,18+,19-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VUGZQVCBBBEZQE-UQCJFRAESA-N

> <PUBCHEM_XLOGP3_AA>
-5

> <PUBCHEM_EXACT_MASS>
881.14690430

> <PUBCHEM_MOLECULAR_FORMULA>
C26H42N7O19P3S

> <PUBCHEM_MOLECULAR_WEIGHT>
881.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(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>
CC[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](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>
881.14690430

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
40  15  6
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
52  53  5
31  6  6
32  7  6

$$$$
