Mrv0541 02241203502D          

 27 29  0  0  1  0            999 V2000
   12.3669   -6.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544   -7.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544   -5.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1294   -7.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1294   -5.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7169   -6.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1739   -6.8611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2601   -7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5064   -8.0171    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   12.3669   -5.2606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544   -4.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3669   -3.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544   -3.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3669   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1294   -3.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7169   -2.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3349   -8.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9480   -9.3762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5503   -9.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7764  -10.1831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3788   -9.8860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9918  -10.4381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7327   -9.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3896  -10.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8203  -11.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5941  -10.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810   -9.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  1  0  0  0
 22 25  1  6  0  0  0
 21 26  1  1  0  0  0
 27 26  1  0  0  0  0
  9 17  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB028858

> <DATABASE_NAME>
foodb

> <SMILES>
CC(CO)CCNC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)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?/m1/s1

> <INCHI_KEY>
DRPMMLWYLAPTPK-SFVLZXPESA-N

> <FORMULA>
C16H25N5O6

> <MOLECULAR_WEIGHT>
383.3996

> <EXACT_MASS>
383.180483557

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.86641167824396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-2-{6-[(4-hydroxy-3-methylbutyl)amino]-9H-purin-9-yl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-2.1674015079999984

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.269656544720803

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.357641580516535

> <JCHEM_PKA_STRONGEST_BASIC>
4.870749496019337

> <JCHEM_POLAR_SURFACE_AREA>
166.01

> <JCHEM_REFRACTIVITY>
94.92539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6R)-2-{6-[(4-hydroxy-3-methylbutyl)amino]purin-9-yl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028858

> <GENERIC_NAME>
Dihydrozeatin-9-N-glucoside

$$$$