Mrv1652306222023382D          

 33 35  0  0  1  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4540    1.4491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    2.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3921    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8400    1.7922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.0076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -0.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    0.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130    1.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    2.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    3.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    1.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    0.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    2.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    3.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    1.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  1  1  1  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  2  0  0  0  0
 18 14  1  0  0  0  0
 19  6  1  0  0  0  0
 19 15  2  0  0  0  0
 20  7  2  0  0  0  0
 20 15  1  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 16 21  1  1  0  0  0
 22  4  1  0  0  0  0
 23  5  1  0  0  0  0
 11 24  1  6  0  0  0
 12 25  1  6  0  0  0
 13 26  1  6  0  0  0
 27  9  1  0  0  0  0
 27 16  1  0  0  0  0
  8 28  1  6  0  0  0
  9 29  1  6  0  0  0
 11 30  1  1  0  0  0
 12 31  1  6  0  0  0
 13 32  1  1  0  0  0
 16 33  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB112396

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](C)(CO)CCNC1=C2N(C=NC2=NC=N1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8-,9+,11+,12-,13+,16+/m0/s1

> <INCHI_KEY>
WSELIHNWDGFXRQ-CBGBLGFFSA-N

> <FORMULA>
C16H25N5O6

> <MOLECULAR_WEIGHT>
383.405

> <EXACT_MASS>
383.180483545

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74196660649209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-(6-{[(3S)-4-hydroxy-3-methylbutyl]amino}-7H-purin-7-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-2.209859008666666

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.270370159503884

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.35881215795212

> <JCHEM_PKA_STRONGEST_BASIC>
3.3415046899197685

> <JCHEM_POLAR_SURFACE_AREA>
166.01

> <JCHEM_REFRACTIVITY>
96.54559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-(6-{[(3S)-4-hydroxy-3-methylbutyl]amino}purin-7-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112396

> <GENERIC_NAME>
Dihydrozeatin-7-N-glucoside

$$$$