70869217
  -OEChem-04252412372D

 52 56  0     1  0  0  0  0  0999 V2000
    4.0384    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    1.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    2.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    3.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648   -2.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5781    1.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7969   -0.1863    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9917    2.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0401    1.7136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2021   -1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028   -1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8974   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922    0.7494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628    0.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    2.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624   -0.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    0.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    0.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    2.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    3.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860   -2.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327   -3.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226   -0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    3.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502   -3.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4003   -0.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5640   -2.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  1  1  0  0  0
  2 40  1  0  0  0  0
 14  3  1  1  0  0  0
  3 42  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
 11  5  1  6  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  2  0  0  0  0
  7 23  1  0  0  0  0
  8 19  2  0  0  0  0
  8 30  1  0  0  0  0
  9 26  1  0  0  0  0
  9 30  2  0  0  0  0
 10 26  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  6  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70869217

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAQCAAADRzhnwY/8P/NlgCgAzZnZACCgC0xEqAJ2aA4dJiLeOLA2dGeZAhv0APbyCfw8PcOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N6O4/c1-10(12-6-22-13-5-3-2-4-11(12)13)20(17(29)16(28)14(7-27)30-20)26-9-25-15-18(21)23-8-24-19(15)26/h2-6,8-10,14,16-17,22,27-29H,7H2,1H3,(H2,21,23,24)/t10?,14-,16-,17-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OYJYRYHZTKDTIZ-ZKFWECIDSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
410.17025320

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CNC2=CC=CC=C21)C3(C(C(C(O3)CO)O)O)N4C=NC5=C(N=CN=C54)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CNC2=CC=CC=C21)[C@@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)N4C=NC5=C(N=CN=C54)N

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.17025320

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  17  3
15  18  6
16  21  8
16  22  8
19  23  8
12  2  5
21  24  8
21  25  8
23  26  8
24  27  8
25  28  8
27  29  8
28  29  8
14  3  5
11  5  6
5  19  8
5  20  8
6  22  8
6  24  8
7  20  8
7  23  8
8  19  8
8  30  8
9  26  8
9  30  8

$$$$