Mrv1652309042000352D          

 27 29  0  0  0  0            999 V2000
10000.733810000.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.7338 9999.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0193 9999.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0193 9998.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7338 9998.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.2329 9999.6449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.4483 9999.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4483 9998.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2329 9998.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.7178 9998.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.875510002.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7319 9999.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.017610000.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.446510003.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.017410002.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4464 9999.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.161010001.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.446410000.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.732010001.0424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.731910001.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.446510002.2800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.161010001.8674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.304410002.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.018910001.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.018910001.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.589910001.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.304410003.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5  8  1  0  0  0  0
  2  7  2  0  0  0  0
 16 12  1  0  0  0  0
 19 13  1  1  0  0  0
 20 15  1  6  0  0  0
 21 14  1  1  0  0  0
 18 16  1  6  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 22 21  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  1 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112395

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\CNC1=C2N=CN=C2N=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O6/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/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1

> <INCHI_KEY>
UUPDCCPAOMDMPT-MTQUCLQASA-N

> <FORMULA>
C16H23N5O6

> <MOLECULAR_WEIGHT>
381.389

> <EXACT_MASS>
381.164833481

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.436295309555966

> <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-{[(2Z)-2-methyl-4-[(1H-purin-6-yl)amino]but-2-en-1-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-2.1108441813333334

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210511340681517

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1072789321265475

> <JCHEM_PKA_STRONGEST_BASIC>
0.29650194960461507

> <JCHEM_POLAR_SURFACE_AREA>
165.87

> <JCHEM_REFRACTIVITY>
95.70939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2Z)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112395

> <GENERIC_NAME>
cis-Zeatin O-glucoside

$$$$