Mrv0541 02241218482D          

 27 29  0  0  0  0            999 V2000
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   -4.1323   -5.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -4.8718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -6.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4179   -3.8893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 17 22  1  0  0  0  0
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 18 26  1  1  0  0  0
 26 27  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026823

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CO)=C/CNC1=NC=NC2=C1N(C=N2)C1O[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)20-7-21(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>
HTDHRCLVWUEXIS-OOHPNJKUSA-N

> <FORMULA>
C16H23N5O6

> <MOLECULAR_WEIGHT>
381.3837

> <EXACT_MASS>
381.164833493

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
37.56725004723302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-2.3815772999999996

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.26785356082619

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.358459105761963

> <JCHEM_PKA_STRONGEST_BASIC>
5.104098242311718

> <JCHEM_POLAR_SURFACE_AREA>
166.01

> <JCHEM_REFRACTIVITY>
97.16459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6R)-2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}purin-7-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(E)-7-Glucosylzeatin

> <CAS>
38165-56-9

$$$$