70021497
  -OEChem-04232413402D

 57 61  0     1  0  0  0  0  0999 V2000
    4.4026    1.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    2.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    3.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    1.2324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    2.2324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.9251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    2.5431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4712    1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    2.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792    1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -4.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -4.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    0.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    3.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    2.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    3.5799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    4.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448    1.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835    2.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9177    2.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139    0.6397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802    0.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445    1.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    4.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -2.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -1.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -1.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -3.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -3.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -4.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -4.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.1593    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
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 44  1  0  0  0  0
 13  5  1  6  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  2  0  0  0  0
  6 21  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 45  1  0  0  0  0
  8 20  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 27  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  6  0  0  0
 12 14  1  0  0  0  0
 12 33  1  6  0  0  0
 13 34  1  0  0  0  0
 14 16  1  6  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  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>
70021497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJEgAA8QAAAAAASAFgB/AAAHgAQCAAADBzhnwY/+L/MFgCgAzZnZACCgC0xEqAJ2KA4dJibeKLA2dG/ZAhvkALfyCfwsIIOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3aR,4R,6R,6aR)-4-[8-[2-(2-aminophenyl)ethylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[(3aR,4R,6R,6aR)-4-[8-[2-(2-aminophenyl)ethylamino]-9-purinyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>a</I><I>R</I>,4<I>R</I>,6<I>R</I>,6<I>a</I><I>R</I>)-4-[8-[2-(2-aminophenyl)ethylamino]purin-9-yl]-2,2-dimethyl-3<I>a</I>,4,6,6<I>a</I>-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[(3aR,4R,6R,6aR)-4-[8-[2-(2-aminophenyl)ethylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3aR,4R,6R,6aR)-4-[8-[2-(2-aminophenyl)ethylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3aR,4R,6R,6aR)-4-[8-[2-(2-aminophenyl)ethylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N6O4/c1-21(2)30-16-15(10-28)29-19(17(16)31-21)27-18-14(9-23-11-25-18)26-20(27)24-8-7-12-5-3-4-6-13(12)22/h3-6,9,11,15-17,19,28H,7-8,10,22H2,1-2H3,(H,24,26)/t15-,16-,17-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PPQQYAYSYKMKFC-YWTNHNAXSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
426.20155333

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OC2C(OC(C2O1)N3C4=NC=NC=C4N=C3NCCC5=CC=CC=C5N)CO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C4=NC=NC=C4N=C3NCCC5=CC=CC=C5N)CO)C

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.20155333

> <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>
11  32  6
12  33  6
14  16  6
20  21  8
21  23  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
13  5  6
5  19  8
5  20  8
6  19  8
6  21  8
8  20  8
8  25  8
9  23  8
9  25  8

$$$$