44420925
  -OEChem-04242402582D

 55 59  0     1  0  0  0  0  0999 V2000
   10.7314    1.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0812    2.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0774    0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -0.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072   -0.3075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072   -1.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -0.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289   -1.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -3.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -1.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2712    1.9504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3206    2.2610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2694    0.9504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3178    0.6430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0133    3.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0610   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0355    3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5908   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0610   -1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8231    1.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7084    2.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1714    0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7555    0.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274    3.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0174    3.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6443    0.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1654    4.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    3.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9055    2.8160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2108   -1.1122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983   -1.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954   -1.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6580   -3.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7319   -3.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232   -2.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -2.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    1.2049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    1.5389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    0.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  1  0  0  0
  2 38  1  0  0  0  0
 13  3  1  1  0  0  0
  3 39  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
 14  5  1  6  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 16  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  6  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44420925

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAQCAAADBzhnwY/8P/NlgCgAzZnZACCgC0xEqAJ2aA4dJiLeOLA2dGeZAhv0APbyCew0OMOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-ethyl-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]-9-purinyl]-5-ethyloxolane-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-amino-2-[2-(1<I>H</I>-indol-3-yl)ethoxy]purin-9-yl]-5-ethyloxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-ethyloxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-[6-azanyl-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-ethyl-oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-ethyl-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N6O4/c1-2-14-16(28)17(29)20(31-14)27-10-24-15-18(22)25-21(26-19(15)27)30-8-7-11-9-23-13-6-4-3-5-12(11)13/h3-6,9-10,14,16-17,20,23,28-29H,2,7-8H2,1H3,(H2,22,25,26)/t14-,16-,17-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
USRXNKLXHDLOMQ-WVSUBDOOSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
424.18590327

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(C(C(O1)N2C=NC3=C(N=C(N=C32)OCCC4=CNC5=CC=CC=C54)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)OCCC4=CNC5=CC=CC=C54)N)O)O

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.18590327

> <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
12  15  6
16  19  8
19  20  8
11  2  5
23  25  8
23  27  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
13  3  5
30  31  8
14  5  6
5  16  8
5  18  8
6  18  8
6  19  8
7  16  8
7  21  8
8  20  8
8  21  8

$$$$