57172177
  -OEChem-05092407572D

 53 57  0     1  0  0  0  0  0999 V2000
    5.9405    0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3032    0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.0321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    1.8402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.2221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.5295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880    1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9722    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7130    1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3150    1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1835    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6651    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1356    3.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8764    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.6293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.5331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0404    1.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332    1.4542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    2.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7528    2.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8986    0.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6104    0.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7242    3.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1245    1.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2666    4.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4668    3.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  1  6  0  0  0
  2 38  1  0  0  0  0
 13  3  1  6  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5 21  1  0  0  0  0
 14  6  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 17  2  0  0  0  0
  8 25  1  0  0  0  0
  9 20  1  0  0  0  0
  9 25  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 47  1  0  0  0  0
 11 20  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  1  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  2  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57172177

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAQDAAADBzhnwY98P/NlgCgAzZnZACCgC0xEqAJ2aA4dJiLeOLA2dGeZAhv0APbyCfw8OMOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-(1H-indol-3-yl)ethylperoxymethyl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-(1H-indol-3-yl)ethyldioxymethyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-[2-(1<I>H</I>-indol-3-yl)ethylperoxymethyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-(1H-indol-3-yl)ethylperoxymethyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-(1H-indol-3-yl)ethylperoxymethyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-adenin-9-yl-5-[2-(1H-indol-3-yl)ethylperoxymethyl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N6O5/c21-18-15-19(24-9-23-18)26(10-25-15)20-17(28)16(27)14(31-20)8-30-29-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-17,20,22,27-28H,5-6,8H2,(H2,21,23,24)/t14-,16-,17-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BPAJRHHIIOZXSH-WVSUBDOOSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
426.16516782

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
426.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCOOCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCOOC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.16516782

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
10  26  8
10  27  8
15  16  5
17  19  8
19  20  8
12  2  6
23  24  8
23  27  8
24  26  8
24  28  8
26  29  8
28  30  8
29  31  8
13  3  6
30  31  8
14  6  5
6  17  8
6  18  8
7  18  8
7  19  8
8  17  8
8  25  8
9  20  8
9  25  8

$$$$