165491
  -OEChem-05302104212D

 71 75  0     1  0  0  0  0  0999 V2000
    8.4752    2.2226    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.1980    2.4007    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405    0.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0400    1.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8069    3.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    2.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    3.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    1.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5268   -3.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0283   -2.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5328    0.2188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.7688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026    0.9608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    1.4582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.1508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7006    2.6689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4426    1.9985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8337    2.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9209    2.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0313   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5328    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5298   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5298   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0283   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1812    3.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6041    2.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3512    1.7811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6535    1.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2685    3.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    3.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3737    3.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6137    2.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4113   -0.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8437    0.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6513   -0.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8389   -2.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428    3.8157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2159   -3.7817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
 24  5  1  6  0  0  0
  5 57  1  0  0  0  0
 25  6  1  6  0  0  0
  6 58  1  0  0  0  0
 28  7  1  1  0  0  0
  7 59  1  0  0  0  0
 29  8  1  1  0  0  0
  8 60  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 67  1  0  0  0  0
 13 68  1  0  0  0  0
 16 44  1  0  0  0  0
 16 71  1  0  0  0  0
 17 44  2  0  0  0  0
 27 18  1  1  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 31 19  1  6  0  0  0
 19 36  1  0  0  0  0
 19 37  2  0  0  0  0
 20 35  2  0  0  0  0
 20 38  1  0  0  0  0
 21 34  2  0  0  0  0
 21 43  1  0  0  0  0
 22 41  1  0  0  0  0
 22 43  2  0  0  0  0
 23 41  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  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 32  1  1  0  0  0
 26 47  1  0  0  0  0
 27 48  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 33  1  6  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 38  1  0  0  0  0
 35 61  1  0  0  0  0
 36 39  2  0  0  0  0
 36 62  1  0  0  0  0
 37 40  1  0  0  0  0
 37 63  1  0  0  0  0
 38 41  2  0  0  0  0
 39 42  1  0  0  0  0
 39 44  1  0  0  0  0
 40 42  2  0  0  0  0
 40 64  1  0  0  0  0
 42 65  1  0  0  0  0
 43 66  1  0  0  0  0
M  CHG  1  19   1
M  END
> <PUBCHEM_COMPOUND_CID>
165491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAMAAAAAAAAAAAAAAAAAAWJEgAAsWAAAAAAAAFgB/gAAHgAQCCAADBzhnwY9+L9MFxCoQzb3bICCgC01EqAJ2CE4fNiLfvrA3dGedYhvwAPb2eb4MQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxy-2-oxolanyl]-3-pyridin-1-iumcarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-5-[[[[(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-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SENPVEZBRZQVST-HISDBWNOSA-O

> <PUBCHEM_XLOGP3>
-5.3

> <PUBCHEM_EXACT_MASS>
665.10096317

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N6O15P2+

> <PUBCHEM_MOLECULAR_WEIGHT>
665.4

> <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)O)O)O)O)C(=O)O

> <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)O)O)O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
313

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
665.10096317

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
27  18  5
18  34  8
18  35  8
31  19  6
19  36  8
19  37  8
20  35  8
20  38  8
21  34  8
21  43  8
22  41  8
22  43  8
26  32  5
30  33  6
34  38  8
36  39  8
37  40  8
38  41  8
39  42  8
40  42  8
24  5  6
25  6  6
28  7  5
29  8  5

$$$$
