44357321
  -OEChem-04192416302D

 55 58  0     1  0  0  0  0  0999 V2000
    8.4752    2.5231    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.1980    2.7012    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405    0.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    3.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    2.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    3.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.7130    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8888    3.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    3.6140    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7897    1.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7006    2.9694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.2613    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9917    2.0693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9889    0.4513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.7586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8337    2.4709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0400    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4426    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9209    2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8024    3.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4233    1.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0389    0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9044    0.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6236    1.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9790    1.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8079    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7665    3.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2685    3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    3.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 48  1  0  0  0  0
 20  5  1  1  0  0  0
  5 49  1  0  0  0  0
  6 23  1  0  0  0  0
  7 29  1  0  0  0  0
 21 13  1  1  0  0  0
 13 28  1  0  0  0  0
 13 30  1  0  0  0  0
 14 24  1  0  0  0  0
 14 27  1  0  0  0  0
 14 47  1  0  0  0  0
 15 30  2  0  0  0  0
 15 31  1  0  0  0  0
 16 28  2  0  0  0  0
 16 33  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  2  0  0  0  0
 18 32  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  1  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  1  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  2  0  0  0  0
 33 53  1  0  0  0  0
M  CHG  2   9  -1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44357321

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAMAAAAAAAAAAAAAAAAAAWLEgAAsAAAAAAAAAFgB+AAAHgAQCCAACDzhlwYF8L/MFxCgQQZhZICAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>R</I>,3<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2<I>S</I>)-pyrrolidin-2-yl]methyl phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S)-pyrrolidin-2-yl]methyl phosphate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24N6O10P2/c16-13-10-14(19-6-18-13)21(7-20-10)15-12(23)11(22)9(30-15)5-29-33(26,27)31-32(24,25)28-4-8-2-1-3-17-8/h6-9,11-12,15,17,22-23H,1-5H2,(H,24,25)(H,26,27)(H2,16,18,19)/p-2/t8-,9+,11-,12?,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZSVYJJBQUMLTKA-UPCYCNJXSA-L

> <PUBCHEM_XLOGP3>
-4.1

> <PUBCHEM_EXACT_MASS>
508.08726492

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22N6O10P2-2

> <PUBCHEM_MOLECULAR_WEIGHT>
508.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)COP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H](NC1)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@@H](C([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O

> <PUBCHEM_CACTVS_TPSA>
239

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
508.08726492

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
21  13  5
13  28  8
13  30  8
15  30  8
15  31  8
16  28  8
16  33  8
17  32  8
17  33  8
22  23  5
24  29  5
28  31  8
31  32  8
19  4  3
20  5  5

$$$$