Mrv1652306222023382D          

 33 35  0  0  1  0            999 V2000
    3.5724   -2.0625    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  2  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
    7.1447    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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  5  1  0  0  0  0
  9  4  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 10  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 14  1  0  0  0  0
 21  7  1  0  0  0  0
 21 15  1  0  0  0  0
 22  4  1  0  0  0  0
 11 23  1  6  0  0  0
 12 24  1  6  0  0  0
 13 25  1  6  0  0  0
 26  5  1  0  0  0  0
 16 26  1  1  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>
CDB005014

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](C)(CCNC1=C2N=CN=C2NC=N1)CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

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

> <INCHI_KEY>
QRZHDHJUYBONQQ-CBGBLGFFSA-N

> <FORMULA>
C16H25N5O6

> <MOLECULAR_WEIGHT>
383.405

> <EXACT_MASS>
383.180483545

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.529054064947594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-methyl-4-[(3H-purin-6-yl)amino]butoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-1.7479510699999987

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210974071736148

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.552529813299208

> <JCHEM_PKA_STRONGEST_BASIC>
3.0286256189920744

> <JCHEM_POLAR_SURFACE_AREA>
165.87

> <JCHEM_REFRACTIVITY>
94.7799

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-methyl-4-(3H-purin-6-ylamino)butoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005014

> <GENERIC_NAME>
Dihydrozeatin-O-glucoside

$$$$