444485
  -OEChem-05302104232D

 79 81  0     1  0  0  0  0  0999 V2000
   21.4481    3.1101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.2720    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.1980    2.4500    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405    0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8494    0.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4538    3.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    3.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8996    3.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4695    1.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9152    2.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    1.8182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.2002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.5075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8337    2.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7466    1.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9209    2.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2421    3.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4254    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5566    2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2795    2.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1923    2.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0024    2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7252    2.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6381    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2444    1.4479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2685    3.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8080    2.8795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4952    3.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6761    3.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8595    1.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723    0.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914    1.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4154    0.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5332    1.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6271    3.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8342    3.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8447    1.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6376    1.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428    3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9789    1.7290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0728    3.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2800    3.3635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2905    2.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0833    2.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0141    2.8570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  1 79  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
 24  5  1  6  0  0  0
  5 51  1  0  0  0  0
 25  6  1  6  0  0  0
  6 52  1  0  0  0  0
  7 28  1  0  0  0  0
  8 34  1  0  0  0  0
 33 10  1  6  0  0  0
 10 63  1  0  0  0  0
 11 68  1  0  0  0  0
 13 38  2  0  0  0  0
 14 73  1  0  0  0  0
 16 42  2  0  0  0  0
 26 17  1  1  0  0  0
 17 29  1  0  0  0  0
 17 31  1  0  0  0  0
 18 31  2  0  0  0  0
 18 32  1  0  0  0  0
 19 29  2  0  0  0  0
 19 39  1  0  0  0  0
 20 38  1  0  0  0  0
 20 40  1  0  0  0  0
 20 65  1  0  0  0  0
 21 37  1  0  0  0  0
 21 39  2  0  0  0  0
 22 37  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 74  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  1  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 53  1  0  0  0  0
 32 37  2  0  0  0  0
 33 38  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
 36 60  1  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
 39 64  1  0  0  0  0
 40 41  1  0  0  0  0
 40 66  1  0  0  0  0
 40 67  1  0  0  0  0
 41 42  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
 43 44  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
 44 77  1  0  0  0  0
 44 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444485

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vANAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH8L/MFxSoQQdxdIKAgC0REKABUKFoVBCDWBpAyEAeRAgPFgLTACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-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)-3,4-dihydroxy-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)-3,4-dihydroxyoxolan-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)-3,4-dihydroxyoxolan-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)-3,4-bis(oxidanyl)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-3,4-dihydroxy-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/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KDTSHFARGAKYJN-IBOSZNHHSA-N

> <PUBCHEM_XLOGP3>
-4.7

> <PUBCHEM_EXACT_MASS>
687.14887937

> <PUBCHEM_MOLECULAR_FORMULA>
C21H35N7O13P2S

> <PUBCHEM_MOLECULAR_WEIGHT>
687.6

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

> <PUBCHEM_CACTVS_TPSA>
301

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
687.14887937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
33  10  6
26  17  5
17  29  8
17  31  8
18  31  8
18  32  8
19  29  8
19  39  8
21  37  8
21  39  8
27  28  5
29  32  8
32  37  8
24  5  6
25  6  6

$$$$
