71267806
  -OEChem-05082418022D

 51 54  0     1  0  0  0  0  0999 V2000
    7.6726    1.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    2.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4164    3.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972    2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3925    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.4103    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.3628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1346    2.1728    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7238    2.9808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743    2.6702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    1.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    2.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262    2.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319    3.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    3.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -0.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.4294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    2.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    4.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994    3.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 48  1  0  0  0  0
 13  3  1  1  0  0  0
  3 49  1  0  0  0  0
  4 21  1  0  0  0  0
  4 51  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
 11  6  1  1  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  2  0  0  0  0
  8 20  2  0  0  0  0
  8 26  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  1  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  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
M  END
> <PUBCHEM_COMPOUND_CID>
71267806

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB+AAAHgAACAAACDzhlwYH8L8MFgCgAQZhZACAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACHwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25N5O4/c1-21(10-5-3-2-4-6-10)15-12-16(19-8-18-15)22(9-20-12)17-14(25)13(24)11(7-23)26-17/h8-11,13-14,17,23-25H,2-7H2,1H3/t11-,13+,14?,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GLPIVDGRYPPAMJ-NUKIEUHSSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
363.19065430

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CCCCC1)C2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1CCCCC1)C2=NC=NC3=C2N=CN3[C@H]4C([C@H]([C@H](O4)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.19065430

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
16  21  5
12  2  3
20  23  8
22  23  8
13  3  5
11  6  5
6  22  8
6  24  8
7  23  8
7  24  8
8  20  8
8  26  8
9  22  8
9  26  8

$$$$