60079216
  -OEChem-05052406152D

 52 56  0     1  0  0  0  0  0999 V2000
    6.8536    2.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3916    2.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034    3.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1577    4.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1294    1.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1294   -0.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    1.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -1.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -0.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -4.7028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916    2.3896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3933    3.3896    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4400    2.0822    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4428    3.7003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6990    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1354    4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1831    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130    0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1831   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -3.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -5.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -5.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453    3.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275    1.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    3.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090    1.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8896    0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890    1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496    4.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582    5.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    1.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1396    4.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330    0.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671    5.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   -1.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    1.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390   -1.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -2.2807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451   -3.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172   -5.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -2.9611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -6.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -4.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -5.7067    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 39  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 16  1  0  0  0  0
  4 42  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 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 43  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 48  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 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60079216

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N6O4/c1-20(29)16(28)14(8-27)30-19(20)26-10-25-15-17(23-9-24-18(15)26)22-7-11-6-21-13-5-3-2-4-12(11)13/h2-6,9-10,14,16,19,21,27-29H,7-8H2,1H3,(H,22,23,24)/t14?,16?,19?,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BXUKZGCSDLOROX-PTSMCYBESA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
410.17025320

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C(OC1N2C=NC3=C(N=CN=C32)NCC4=CNC5=CC=CC=C54)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]1(C(C(OC1N2C=NC3=C(N=CN=C32)NCC4=CNC5=CC=CC=C54)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.17025320

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  25  8
10  26  8
14  16  3
17  19  8
19  20  8
11  2  5
23  24  8
23  26  8
24  25  8
24  27  8
25  28  8
27  29  8
28  30  8
29  30  8
12  3  3
13  5  3
5  17  8
5  18  8
6  18  8
6  19  8
7  17  8
7  21  8
9  20  8
9  21  8

$$$$