71267680
  -OEChem-05102409112D

 44 46  0     1  0  0  0  0  0999 V2000
    6.8066    1.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    2.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    3.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312    2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    2.1728    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8550    1.3628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8578    2.9808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8083    2.6702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6183    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    1.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    0.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    2.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    3.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731    3.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    2.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    4.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -0.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    3.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
 12  3  1  1  0  0  0
  3 31  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
 11  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 37  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  1  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71267680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAADRzhlwYH8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21N5O4/c1-7(2)3-15-12-9-13(17-5-16-12)19(6-18-9)14-11(22)10(21)8(4-20)23-14/h5-8,10-11,14,20-22H,3-4H2,1-2H3,(H,15,16,17)/t8-,10+,11?,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HWGBXKPHIGGCNS-XNZUMOJTSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
323.15935417

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
323.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C([C@H]([C@H](O3)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.15935417

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
13  14  5
15  17  8
17  18  8
10  2  3
12  3  5
11  5  5
5  15  8
5  16  8
6  16  8
6  17  8
7  15  8
7  21  8
9  18  8
9  21  8

$$$$