60079145
  -OEChem-04192404152D

 55 59  0     1  0  0  0  0  0999 V2000
    7.4598    3.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9978    2.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    4.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638    5.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355    1.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355    0.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    1.8826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233   -1.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    0.3826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -3.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9978    2.9453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9995    3.9453    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0462    2.6379    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0490    4.2559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3052    1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416    5.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3192    0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   -1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   -2.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -4.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -4.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835   -2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -4.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -5.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -5.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -6.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5515    3.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4368    4.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7152    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4957    1.4037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951    2.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558    5.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7643    5.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3069    2.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    5.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392    0.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733    6.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602   -1.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452   -1.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    1.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678   -2.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -2.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -4.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -5.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -6.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -6.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  1  0  0  0
  2 40  1  0  0  0  0
  3 12  1  0  0  0  0
  3 41  1  0  0  0  0
  4 16  1  0  0  0  0
  4 43  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  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 17  2  0  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 44  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  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 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  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>
60079145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
631

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAQCAAADFzhnwY/8P/NlgCgAzZnZACCgC0xEqAJ2aA4dJiLeOLA2dGeZAhvkALbyCfwsMIOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-3-methyl-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]-9-purinyl]-3-methyloxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-5-(hydroxymethyl)-2-[6-[2-(1<I>H</I>-indol-3-yl)ethylamino]purin-9-yl]-3-methyloxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-3-methyloxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-3-methyl-oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-2-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-3-methyl-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N6O4/c1-21(30)17(29)15(9-28)31-20(21)27-11-26-16-18(24-10-25-19(16)27)22-7-6-12-8-23-14-5-3-2-4-13(12)14/h2-5,8,10-11,15,17,20,23,28-30H,6-7,9H2,1H3,(H,22,24,25)/t15?,17?,20?,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GYYXOCTWLWMFJD-DQOSMHLTSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
424.18590327

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C(OC1N2C=NC3=C(N=CN=C32)NCCC4=CNC5=CC=CC=C54)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]1(C(C(OC1N2C=NC3=C(N=CN=C32)NCCC4=CNC5=CC=CC=C54)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.18590327

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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
14  16  3
17  19  8
19  20  8
11  2  5
24  25  8
24  27  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
12  3  3
30  31  8
13  5  3
5  17  8
5  18  8
6  18  8
6  19  8
7  17  8
7  22  8
9  20  8
9  22  8

$$$$