Mrv1652309042000352D          

 27 29  0  0  0  0            999 V2000
 9992.7623 9991.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0479 9991.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0479 9990.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7623 9990.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4769 9991.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4769 9990.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7464 9991.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2212 9991.6888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7627 9992.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9044 9994.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3333 9994.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0478 9993.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0478 9993.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6188 9993.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3333 9995.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2615 9990.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2985 9986.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6036 9987.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9026 9990.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5737 9988.6584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9629 9987.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1121 9988.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4478 9988.1636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.2682 9988.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.7532 9988.7448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.4176 9989.4985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.5971 9989.5847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  4  6  1  0  0  0  0
  1  5  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 10  1  0  0  0  0
  9  1  1  0  0  0  0
 21 17  1  0  0  0  0
 23 21  1  1  0  0  0
 23 22  1  0  0  0  0
 24 18  1  6  0  0  0
 24 23  1  0  0  0  0
 25 20  1  1  0  0  0
 25 24  1  0  0  0  0
 26 19  1  6  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
 27 26  1  0  0  0  0
 27 16  1  1  0  0  0
  6 16  1  0  0  0  0
 16  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005007

> <DATABASE_NAME>
CDB

> <SMILES>
C\C(CO)=C\CNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O6/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/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2-/t9-,11-,12+,13-,16-/m1/s1

> <INCHI_KEY>
VYRAJOITMBSQSE-MTQUCLQASA-N

> <FORMULA>
C16H23N5O6

> <MOLECULAR_WEIGHT>
381.389

> <EXACT_MASS>
381.164833481

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.615852465722035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-(6-{[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-2.3391197993333335

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.267143681247326

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.357289446637967

> <JCHEM_PKA_STRONGEST_BASIC>
3.701553975113937

> <JCHEM_POLAR_SURFACE_AREA>
166.01

> <JCHEM_REFRACTIVITY>
95.54439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-(6-{[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]amino}purin-9-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005007

> <GENERIC_NAME>
cis-Zeatin-9-N-glucoside

$$$$