71267803
  -OEChem-05112400282D

 52 54  0     1  0  0  0  0  0999 V2000
    8.2095    1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    4.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9341    3.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    0.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -0.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    1.6728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6715    2.4828    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2607    3.2908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2112    2.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0213    3.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -3.5824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454    1.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910    3.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    3.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7632    2.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689    4.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5760    3.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690    4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4363    3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -3.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -4.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 35  1  0  0  0  0
 14  3  1  1  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 41  1  0  0  0  0
  5 23  1  0  0  0  0
  5 51  1  0  0  0  0
  6 24  1  0  0  0  0
  6 52  1  0  0  0  0
 12  7  1  1  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 10 25  2  0  0  0  0
 11 20  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  1  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71267803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAACAAACBzhlwYH8L8MFgCgAQZhZACAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,4R,5R)-2-[6-[bis(2-hydroxypropyl)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-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H25N5O6/c1-8(23)3-20(4-9(2)24)14-11-15(18-6-17-14)21(7-19-11)16-13(26)12(25)10(5-22)27-16/h6-10,12-13,16,22-26H,3-5H2,1-2H3/t8?,9?,10-,12+,13?,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JPDSVXMTESDQEK-NNCWWPNCSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
383.18048353

> <PUBCHEM_MOLECULAR_FORMULA>
C16H25N5O6

> <PUBCHEM_MOLECULAR_WEIGHT>
383.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN(CC(C)O)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CN(CC(C)O)C1=NC=NC2=C1N=CN2[C@H]3C([C@H]([C@H](O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.18048353

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
10  17  8
10  25  8
11  20  8
11  25  8
15  16  5
17  18  8
18  20  8
13  2  3
14  3  5
23  5  3
24  6  3
12  7  5
7  17  8
7  19  8
9  18  8
9  19  8

$$$$