93205
  -OEChem-10191521172D

 51 54  0     1  0  0  0  0  0999 V2000
    7.0006    2.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3466    1.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504    3.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528    4.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.8832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386    1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5870    1.6768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5403    2.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5898    3.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2824    4.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0915    2.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    1.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444    3.5967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    3.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016    4.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    3.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134    1.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9163    3.3174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -0.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623    5.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.7316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3884    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
 10  2  1  1  0  0  0
  2 35  1  0  0  0  0
 12  3  1  1  0  0  0
  3 36  1  0  0  0  0
  4 14  1  0  0  0  0
  4 39  1  0  0  0  0
 11  5  1  6  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 18  1  0  0  0  0
 19  7  1  1  0  0  0
  7 40  1  0  0  0  0
  8 15  2  0  0  0  0
  8 21  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 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  6  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 46  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93205

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgAQCAAADDzhnwY38L/MFgCgAyZjZACCgC0xEKAJ2KAoVJiLeCLA2VGeZAgvkALbiCfwsIIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R)-1-methyl-2-phenyl-ethyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]-9-purinyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5R)-2-methylol-5-[6-[[(1R)-1-methyl-2-phenyl-ethyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RIRGCFBBHQEQQH-SSFGXONLSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
385.175004

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
385.41702

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=CC=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC1=CC=CC=C1)NC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.175004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  6
15  17  8
17  18  8
10  2  5
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
12  3  5
11  5  6
5  15  8
5  16  8
6  16  8
6  17  8
19  7  5
8  15  8
8  21  8
9  18  8
9  21  8

$$$$