16654697
  -OEChem-05052413252D

 45 47  0     1  0  0  0  0  0999 V2000
    8.4752    2.4854    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.1980    2.6635    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.9209    2.8416    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405    0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    3.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    2.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    3.5764    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7897    1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7309    3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5073    2.0316    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3345    3.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.1464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    2.0317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.4136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.4433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2969    3.1748    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 24  1  0  0  0  0
  4 25  1  0  0  0  0
 22  5  1  6  0  0  0
  5 38  1  0  0  0  0
 23  6  1  6  0  0  0
  6 39  1  0  0  0  0
  7 26  1  0  0  0  0
  9 44  1  0  0  0  0
 14 45  1  0  0  0  0
 24 17  1  1  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  1  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 29  1  0  0  0  0
 28 40  1  0  0  0  0
 29 30  2  0  0  0  0
 31 41  1  0  0  0  0
M  CHG  2  12  -1  15  -1
M  END
> <PUBCHEM_COMPOUND_CID>
16654697

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
789

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME>
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] 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]oxy-oxidanidyl-phosphoryl] hydrogen phosphate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZKHQWZAMYRWXGA-KQYNXXCUSA-L

> <PUBCHEM_XLOGP3>
-5.9

> <PUBCHEM_EXACT_MASS>
504.98009651

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N5O13P3-2

> <PUBCHEM_MOLECULAR_WEIGHT>
505.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O)N

> <PUBCHEM_CACTVS_TPSA>
285

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.98009651

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
24  17  5
17  27  8
17  28  8
18  28  8
18  29  8
19  27  8
19  31  8
20  30  8
20  31  8
25  26  5
27  29  8
29  30  8
22  5  6
23  6  6

$$$$