70500280
  -OEChem-04192421092D

 46 48  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
    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  0  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
    3.7320   -0.8524    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
    5.2619   -1.3524    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
    8.4334    0.0348    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
    9.2414   -0.5544    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
    5.8606    1.7628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    2.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    2.5878    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
    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
    2.8374    3.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761   -1.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7424   -0.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -0.0534    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  9  1  0  0  0  0
  1 12  1  0  0  0  0
 10  2  1  1  0  0  0
  2 36  1  0  0  0  0
  3 15  1  0  0  0  0
  3 40  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6 16  2  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  2  0  0  0  0
  8 21  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  6  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70500280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACByhlwYH8L9MFgCgAQZhZACAgC0REKABUCAoVBCDWAJAyEAeRAgNAALTACHw8KcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-pentyl-tetrahydrofuran-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-pentyl-3-oxolanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,5<I>S</I>)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-pentyloxolan-3-ol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-pentyloxolan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-pentyl-oxolan-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,5S)-2-adenin-9-yl-2-amyl-5-methylol-tetrahydrofuran-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H23N5O3/c1-2-3-4-5-15(11(22)6-10(7-21)23-15)20-9-19-12-13(16)17-8-18-14(12)20/h8-11,21-22H,2-7H2,1H3,(H2,16,17,18)/t10-,11+,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DHZJOGNTXCEFKY-FIXISWKDSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
321.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
321.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1(C(CC(O1)CO)O)N2C=NC3=C(N=CN=C32)N

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

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
12  15  6
16  19  8
19  21  8
10  2  5
4  16  8
4  18  8
5  18  8
5  19  8
6  16  8
6  23  8
7  21  8
7  23  8
9  13  5

$$$$