70676310
  -OEChem-05122414232D

 62 65  0     1  0  0  0  0  0999 V2000
    6.4080    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945    1.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -0.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    1.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838   -1.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121    2.6705    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.6838   -2.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -2.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -3.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.1986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9460    0.1986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9972    1.5093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9944   -0.1088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4767    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2867    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2847    0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    3.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375   -1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375   -2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    2.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    3.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    4.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -2.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -4.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9456   -0.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    1.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819   -0.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040    2.5461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503    0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7890    1.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232    1.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9194   -0.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7857   -0.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6500    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109    3.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084    1.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669    1.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874   -1.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    2.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    2.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    4.4379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    3.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    3.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5351    3.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    4.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    4.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    0.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    1.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084   -4.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -3.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -4.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -4.9010    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 28  1  0  0  0  0
  4 59  1  0  0  0  0
 14  5  1  6  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  8 29  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 27  1  0  0  0  0
 10 30  1  0  0  0  0
 10 58  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  6  0  0  0
 12 14  1  0  0  0  0
 12 32  1  6  0  0  0
 13 16  1  6  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70676310

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWJEgAAsAAAAAAASAFgB+AAAHgAQCAAACDzhlwYH+L/MFgCgAQZhZACAgC0REKABUKAoVBCTWAJAyEA/RAgPAALWACCwEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(methylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-isopropyl-amino]propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(methylamino)-9-purinyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[(3<I>a</I><I>R</I>,4<I>R</I>,6<I>R</I>,6<I>a</I><I>R</I>)-2,2-dimethyl-4-[6-(methylamino)purin-9-yl]-3<I>a</I>,4,6,6<I>a</I>-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol

> <PUBCHEM_IUPAC_NAME>
3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(methylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(methylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-yl-amino]propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(methylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-isopropyl-amino]propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32N6O4/c1-12(2)25(7-6-8-27)9-13-15-16(30-20(3,4)29-15)19(28-13)26-11-24-14-17(21-5)22-10-23-18(14)26/h10-13,15-16,19,27H,6-9H2,1-5H3,(H,21,22,23)/t13-,15-,16-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UKHKTPDFIMNVFD-NVQRDWNXSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
420.24850352

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N(CCCO)CC1C2C(C(O1)N3C=NC4=C(N=CN=C43)NC)OC(O2)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N(CCCO)C[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=NC4=C(N=CN=C43)NC)OC(O2)(C)C

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.24850352

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  31  6
12  32  6
13  16  6
21  23  8
23  27  8
14  5  6
5  21  8
5  22  8
7  22  8
7  23  8
8  21  8
8  29  8
9  27  8
9  29  8

$$$$