Mrv0541 02241203502D          

 27 29  0  0  1  0            999 V2000
   11.4890  -15.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7516  -15.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2056  -16.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969  -16.3758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343  -15.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6803  -14.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6251  -17.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300  -17.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5086  -16.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0350  -14.5205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8437  -14.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3897  -14.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1984  -14.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7443  -13.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4817  -12.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0277  -12.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7650  -11.4283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3110  -10.8099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1196  -10.9737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3824  -11.7558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8363  -12.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1905  -11.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4532  -12.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6657  -10.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0484  -10.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9564  -11.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4605  -15.0113    0.0000 C   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 10  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  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  6  0  0  0
 18 19  1  0  0  0  0
 18 25  1  1  0  0  0
 19 20  1  0  0  0  0
 19 24  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012203

> <DATABASE_NAME>
bmdb

> <SMILES>
C\C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNC1=NC=NC2=C1NC=N2

> <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-GIHYWFGSSA-N

> <FORMULA>
C16H23N5O6

> <MOLECULAR_WEIGHT>
381.3837

> <EXACT_MASS>
381.164833493

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.301644797967015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-[(7H-purin-6-yl)amino]but-2-en-1-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-1.9621268619999999

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21440592124716

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20820893321092

> <JCHEM_PKA_STRONGEST_BASIC>
5.176352560423967

> <JCHEM_POLAR_SURFACE_AREA>
165.87

> <JCHEM_REFRACTIVITY>
97.0191

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012203

> <GENERIC_NAME>
Cis-zeatin-O-glucoside

$$$$