44357180
  -OEChem-05052402172D

 57 60  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
   12.3695    0.7504    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
   14.5328    0.5193    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
   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  1  0  0  0  0  0  0  0  0  0
   14.0343    1.3862    0.0000 C   0  0  3  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
    6.7523    2.3450    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
    3.7320   -0.8040    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
   12.8024    3.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2612    0.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6535    1.4175    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
    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
   13.7665    3.5859    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
    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
    5.8819   -1.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5601    0.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1528    0.5182    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  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 50  1  0  0  0  0
 22  5  1  1  0  0  0
  5 51  1  0  0  0  0
 26  6  1  1  0  0  0
  6 53  1  0  0  0  0
  7 29  1  0  0  0  0
  8 27  1  0  0  0  0
  8 54  1  0  0  0  0
  9 30  1  0  0  0  0
 23 15  1  1  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 25  1  0  0  0  0
 16 28  1  0  0  0  0
 16 47  1  0  0  0  0
 17 32  2  0  0  0  0
 17 33  1  0  0  0  0
 18 31  2  0  0  0  0
 18 35  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  2  0  0  0  0
 20 34  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 29  1  1  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  1  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  2  0  0  0  0
 35 55  1  0  0  0  0
M  CHG  2  11  -1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44357180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
830

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <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] [(2R,3S)-3,4-dihydroxypyrrolidin-2-yl]methyl phosphate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/p-2/t6-,7?,8-,10+,11+,12?,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NDQDTBCXPOIQGT-IHKKBFGLSA-L

> <PUBCHEM_XLOGP3>
-6.1

> <PUBCHEM_EXACT_MASS>
540.07709415

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22N6O12P2-2

> <PUBCHEM_MOLECULAR_WEIGHT>
540.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(N1)COP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C([C@H]([C@H](N1)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)O)O

> <PUBCHEM_CACTVS_TPSA>
280

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.07709415

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
23  15  5
15  31  8
15  32  8
17  32  8
17  33  8
18  31  8
18  35  8
19  34  8
19  35  8
24  29  5
25  30  5
31  33  8
33  34  8
21  4  3
22  5  5
26  6  5
27  8  3

$$$$