70539638
  -OEChem-04262417462D

 46 48  0     1  0  0  0  0  0999 V2000
    7.6726    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    2.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815    4.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.0511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    2.0016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1346    2.8117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7238    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743    3.3090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4843    3.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    3.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769    4.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    3.9306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262    3.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7552    3.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    4.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    3.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139    0.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8837    5.2536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.3613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.7906    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
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  9  4  1  1  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  1  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  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 22  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  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
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70539638

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
375

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYH8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgNEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,5S)-5-(hydroxymethyl)-2-[6-(pentylamino)purin-9-yl]tetrahydrofuran-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,5S)-5-(hydroxymethyl)-2-[6-(pentylamino)-9-purinyl]-3-oxolanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,5<I>S</I>)-5-(hydroxymethyl)-2-[6-(pentylamino)purin-9-yl]oxolan-3-ol

> <PUBCHEM_IUPAC_NAME>
(2R,5S)-5-(hydroxymethyl)-2-[6-(pentylamino)purin-9-yl]oxolan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,5S)-5-(hydroxymethyl)-2-[6-(pentylamino)purin-9-yl]oxolan-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,5S)-2-[6-(amylamino)purin-9-yl]-5-methylol-tetrahydrofuran-3-ol

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

> <PUBCHEM_IUPAC_INCHIKEY>
DNOZZZDJXAINEU-ZYTVVRLJSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
321.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
321.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCNC1=C2C(=NC=N1)N(C=N2)C3C(CC(O3)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCNC1=C2C(=NC=N1)N(C=N2)[C@H]3C(C[C@H](O3)CO)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  5
14  16  8
16  17  8
10  2  3
4  14  8
4  15  8
9  4  5
5  15  8
5  16  8
6  14  8
6  21  8
8  17  8
8  21  8

$$$$