69888030
  -OEChem-04252408202D

 52 54  0     1  0  0  0  0  0999 V2000
    4.4026    1.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    0.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    2.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    3.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.4921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9405    0.7994    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9422    1.7994    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9917    2.1101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934    1.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    2.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    3.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    3.6813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    0.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886    3.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.7263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -2.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -2.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -1.9172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -1.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -3.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -3.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    3.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -2.7832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -2.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -4.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -4.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -4.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -3.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.2413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  1  0  0  0  0
  4 42  1  0  0  0  0
 11  5  1  6  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  2  0  0  0  0
  8 24  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 22  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  6  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69888030

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYH8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACHwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,5R)-2-[6-amino-8-(hexylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,5R)-2-[6-amino-8-(hexylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,5<I>R</I>)-2-[6-amino-8-(hexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,5R)-2-[6-amino-8-(hexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,5R)-2-[6-azanyl-8-(hexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,5R)-2-[6-amino-8-(hexylamino)purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26N6O4/c1-2-3-4-5-6-18-16-21-10-13(17)19-8-20-14(10)22(16)15-12(25)11(24)9(7-23)26-15/h8-9,11-12,15,23-25H,2-7H2,1H3,(H,18,21)(H2,17,19,20)/t9-,11?,12?,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FPVWKLJZYCXWQC-HGOJYGERSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
366.20155333

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
366.42

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCNC1=NC2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCNC1=NC2=C(N=CN=C2N1[C@H]3C(C([C@H](O3)CO)O)O)N

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.20155333

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14  15  6
17  18  8
18  22  8
12  2  3
13  3  3
11  5  6
5  16  8
5  17  8
7  16  8
7  18  8
8  17  8
8  24  8
9  22  8
9  24  8

$$$$