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
   -3.3311    0.6102    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
   -2.7791   -0.0029    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
   -3.0340   -0.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4820   -1.4006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6750   -1.2291    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
   -1.4201   -0.4445    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
    0.5429    0.3945    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
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    0.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410   -0.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -2.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -1.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    0.1686    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
   -3.5860   -0.1745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -1.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -2.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.0576    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 10  1  0  0  0  0
 21  7  1  0  0  0  0
 21 15  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>
CDB005013

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](C)(CO)CCNC1=C2N=CN(C2=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)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+/m0/s1

> <INCHI_KEY>
DRPMMLWYLAPTPK-CBGBLGFFSA-N

> <FORMULA>
C16H25N5O6

> <MOLECULAR_WEIGHT>
383.405

> <EXACT_MASS>
383.180483545

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.14551249782462

> <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}-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>
13.269656542519147

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.35764156901595

> <JCHEM_PKA_STRONGEST_BASIC>
3.7406675352178813

> <JCHEM_POLAR_SURFACE_AREA>
166.01

> <JCHEM_REFRACTIVITY>
94.92539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005013

> <GENERIC_NAME>
Dihydrozeatin-9-N-glucoside

$$$$