67923067
  -OEChem-05142408222D

 54 58  0     1  0  0  0  0  0999 V2000
   10.7314    0.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0774   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0812    1.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6837    3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072   -0.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072   -2.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -0.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -0.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289   -2.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -3.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -2.3714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2694    0.3892    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3178    0.0818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2712    1.3892    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3206    1.6999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0133    2.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0610   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5908   -1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0610   -2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617   -2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1714   -0.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7555   -0.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8231    1.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7084    1.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6324    3.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4653    2.3613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6443    0.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6471    1.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2108   -1.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4931    3.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293   -0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983   -1.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954   -1.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -0.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232   -2.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6580   -3.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7319   -3.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -2.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    0.6437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -0.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  1  0  0  0  0
  3 39  1  0  0  0  0
  4 16  1  0  0  0  0
  4 41  1  0  0  0  0
 13  5  1  6  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 21  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 46  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 20  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 50  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 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  6  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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  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 47  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67923067

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAQCAAADBzhnwY98P/NlgCgAzZnZACCgC0xEqAJ2aA4dJiLeOLA2dGeZAhvkALbyCfwsMIOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N7O4/c21-17-14-18(27(9-24-14)19-16(30)15(29)13(8-28)31-19)26-20(25-17)22-6-5-10-7-23-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,23,28-30H,5-6,8H2,(H3,21,22,25,26)/t13-,15?,16?,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LGIKGJSUINMKCW-BECUHMJXSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
425.18115224

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N7O4

> <PUBCHEM_MOLECULAR_WEIGHT>
425.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC3=NC(=C4C(=N3)N(C=N4)C5C(C(C(O5)CO)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC3=NC(=C4C(=N3)N(C=N4)[C@H]5C(C([C@H](O5)CO)O)O)N

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.18115224

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11  26  8
11  27  8
15  16  6
17  19  8
19  20  8
12  2  3
24  25  8
24  27  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
14  3  3
30  31  8
13  5  6
5  17  8
5  18  8
6  18  8
6  19  8
7  17  8
7  21  8
9  20  8
9  21  8

$$$$