5885
  -OEChem-05302104152D

 76 80  0     1  0  0  0  0  0999 V2000
    3.4033    1.8294    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9744    2.2226    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.6973    2.4007    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.4398    0.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    1.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018    0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    2.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1644    1.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3061    3.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9204    2.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    2.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    2.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    2.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5608    1.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    3.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1056    3.3135    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2890    1.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5275   -2.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -0.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0320    0.2188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1775   -2.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -0.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0260   -3.2453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    0.9608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4910    1.7688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4882    0.1508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4415    1.4582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1999    2.6689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9419    1.9985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3330    2.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5335    1.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2515    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4201    2.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5305   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0320    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -2.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5305   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0290   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5275   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    0.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    1.8669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258   -0.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    1.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7791    2.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3312    1.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8505    1.7811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1950    0.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    2.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8063    2.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7677    3.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9749    3.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993    3.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811   -1.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8730    3.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1130    2.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9105   -0.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3430    0.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1505   -0.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3381   -2.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    2.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623   -0.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076    0.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -3.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -3.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7151   -3.7817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6460   -3.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  2  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
 28  6  1  6  0  0  0
 29  7  1  6  0  0  0
  7 61  1  0  0  0  0
  8 36  1  0  0  0  0
 32  9  1  1  0  0  0
  9 63  1  0  0  0  0
 33 10  1  1  0  0  0
 10 64  1  0  0  0  0
 11 37  1  0  0  0  0
 13 69  1  0  0  0  0
 14 70  1  0  0  0  0
 16 72  1  0  0  0  0
 20 48  2  0  0  0  0
 30 21  1  1  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 35 22  1  6  0  0  0
 22 41  1  0  0  0  0
 22 42  2  0  0  0  0
 23 39  2  0  0  0  0
 23 40  1  0  0  0  0
 24 38  2  0  0  0  0
 24 47  1  0  0  0  0
 25 44  1  0  0  0  0
 25 47  2  0  0  0  0
 26 44  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 48  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 36  1  1  0  0  0
 31 52  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 53  1  0  0  0  0
 33 35  1  0  0  0  0
 33 54  1  0  0  0  0
 34 37  1  6  0  0  0
 34 55  1  0  0  0  0
 35 56  1  0  0  0  0
 36 57  1  0  0  0  0
 36 58  1  0  0  0  0
 37 59  1  0  0  0  0
 37 60  1  0  0  0  0
 38 40  1  0  0  0  0
 39 62  1  0  0  0  0
 40 44  2  0  0  0  0
 41 43  2  0  0  0  0
 41 65  1  0  0  0  0
 42 45  1  0  0  0  0
 42 66  1  0  0  0  0
 43 46  1  0  0  0  0
 43 48  1  0  0  0  0
 45 46  2  0  0  0  0
 45 67  1  0  0  0  0
 46 68  1  0  0  0  0
 47 71  1  0  0  0  0
M  CHG  2  18  -1  22   1
M  END
> <PUBCHEM_COMPOUND_CID>
5885

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vgMAAAAAAAAAAAAAAAAAAWJEgAAsWAAAAAAAAFgB/gAAHgAQCCAADBzhnwY98L9MFxCoQzd3dICCgC01EqAJ2CE4dNiLePrA3dGeZYhvgALbyeb4MQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3R,4R,5R)-5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XJLXINKUBYWONI-NNYOXOHSSA-N

> <PUBCHEM_XLOGP3>
-7.1

> <PUBCHEM_EXACT_MASS>
743.07545344

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28N7O17P3

> <PUBCHEM_MOLECULAR_WEIGHT>
743.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
368

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
743.07545344

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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  5
30  21  5
21  38  8
21  39  8
35  22  6
22  41  8
22  42  8
23  39  8
23  40  8
24  38  8
24  47  8
25  44  8
25  47  8
31  36  5
34  37  6
38  40  8
40  44  8
41  43  8
42  45  8
43  46  8
45  46  8
28  6  6
29  7  6
32  9  5

$$$$
