70459076
  -OEChem-05062403392D

 53 55  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
    6.5781    1.2092    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
    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
    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
    5.7969   -0.1863    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
    7.5192   -0.3703    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
    8.4334    0.0348    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
    9.2414   -0.5544    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
   10.1557   -0.1492    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
   10.9637   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    1.7628    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
    5.3502   -0.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427   -0.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    0.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    0.7335    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
    7.0724   -0.8002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650   -0.8849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    1.7456    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
    5.9091    3.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802    0.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876    0.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -0.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5872   -1.0690    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
   10.6024    0.2807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    0.3654    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
   10.5984   -1.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4646   -1.1037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3290   -0.2374    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 10  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  1  0  0  0
  2 38  1  0  0  0  0
 12  3  1  1  0  0  0
  3 40  1  0  0  0  0
  4 16  1  0  0  0  0
  4 45  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  2  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 23  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  1  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 16  1  6  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70459076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACByhlwYH8L9MFgCgAQZhZACAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACHw8KcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-heptyl-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-heptyl-5-(hydroxymethyl)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)-2-heptyl-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-heptyl-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-heptyl-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-adenin-9-yl-2-heptyl-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H27N5O4/c1-2-3-4-5-6-7-17(14(25)13(24)11(8-23)26-17)22-10-21-12-15(18)19-9-20-16(12)22/h9-11,13-14,23-25H,2-8H2,1H3,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SUUFEPODGTYMGE-LSCFUAHRSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
365.20630436

> <PUBCHEM_MOLECULAR_FORMULA>
C17H27N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC1(C(C(C(O1)CO)O)O)N2C=NC3=C(N=CN=C32)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC[C@@]1([C@@H]([C@@H]([C@H](O1)CO)O)O)N2C=NC3=C(N=CN=C32)N

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.20630436

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  14  5
13  16  6
18  21  8
11  2  5
21  23  8
12  3  5
5  18  8
5  19  8
6  19  8
6  21  8
7  18  8
7  25  8
8  23  8
8  25  8

$$$$