70695498
  -OEChem-05062402342D

 56 58  0     1  0  0  0  0  0999 V2000
    7.5421    2.0440    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.8312    3.2008    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.1204    4.3575    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    1.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -0.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314    1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8528    2.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    1.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    2.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    3.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6250    4.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375    2.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4311    5.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0709    4.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1699    4.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -0.0632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    0.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4026   -0.5606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9889   -1.3706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9422   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529    0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4408   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    0.6851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220   -0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356    0.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    1.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    0.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -1.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5474   -1.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -0.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397   -1.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0608   -0.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4418   -0.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6205    1.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0357    4.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0378    5.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1988    3.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  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 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
 23  5  1  6  0  0  0
  5 44  1  0  0  0  0
 24  6  1  6  0  0  0
  6 45  1  0  0  0  0
  7 27  1  0  0  0  0
  9 51  1  0  0  0  0
 12 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 25 17  1  1  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 30  2  0  0  0  0
 18 32  1  0  0  0  0
 19 29  2  0  0  0  0
 19 34  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  2  0  0  0  0
 21 33  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  6  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 28  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 31  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 32  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 33  2  0  0  0  0
 34 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70695498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
879

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAADFzhlwYH8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACHw8CIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-propyl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-propyl-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono 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-dihydroxy-2-propyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-propyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-2-propyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-2-propyl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22N5O13P3/c1-2-3-13(4-28-33(24,25)31-34(26,27)30-32(21,22)23)9(20)8(19)12(29-13)18-6-17-7-10(14)15-5-16-11(7)18/h5-6,8-9,12,19-20H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t8-,9+,12-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VTGAZKVFAIUFMD-OTMMVIPVSA-N

> <PUBCHEM_XLOGP3_AA>
-4.7

> <PUBCHEM_EXACT_MASS>
549.04269677

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22N5O13P3

> <PUBCHEM_MOLECULAR_WEIGHT>
549.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1(C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

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

> <PUBCHEM_CACTVS_TPSA>
279

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
549.04269677

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  17  5
17  29  8
17  30  8
18  30  8
18  32  8
19  29  8
19  34  8
20  33  8
20  34  8
22  26  6
29  32  8
32  33  8
23  5  6
24  6  6

$$$$