Mrv0541 02241203492D          

 27 29  0  0  1  0            999 V2000
   10.4089  -12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1234  -12.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1234  -11.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4089  -11.2753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944  -11.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944  -12.5127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9081  -11.4328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3925  -12.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9081  -12.7676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1630  -10.6482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9700  -10.4770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2249   -9.6924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6728   -9.0790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8659   -9.2508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6109  -10.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3139   -8.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5069   -8.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9278   -8.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0318   -9.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5220  -11.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4089  -13.7501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1234  -14.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1234  -14.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8380  -15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8380  -16.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5519  -14.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5519  -14.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  6  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  6  0  0  0
 12 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012202

> <DATABASE_NAME>
bmdb

> <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+/m0/s1

> <INCHI_KEY>
VYRAJOITMBSQSE-UMNZXQRGSA-N

> <FORMULA>
C16H23N5O6

> <MOLECULAR_WEIGHT>
381.3837

> <EXACT_MASS>
381.164833493

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34811437145662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-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>
13.267143683351048

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.357289457511548

> <JCHEM_PKA_STRONGEST_BASIC>
4.845278644206053

> <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,3S,4R,5R,6S)-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

> <BMDB_ID>
BMDB0012202

> <GENERIC_NAME>
Cis-zeatin-9-N-glucoside

$$$$