Mrv0541 02241203502D          

 27 29  0  0  1  0            999 V2000
    8.8878   -3.4745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4753   -4.1889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4753   -2.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503   -4.1889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6503   -2.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2378   -3.4745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8878   -4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378   -4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128   -3.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378   -2.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503   -1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628   -7.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9503   -8.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9503   -7.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1253   -8.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1253   -7.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128   -7.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698   -7.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2560   -8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5023   -9.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628   -6.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9503   -5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628   -4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9503   -4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628   -3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1253   -4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128   -3.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  6  0  0  0
  4  8  1  1  0  0  0
  6  9  1  6  0  0  0
  5 10  1  1  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 13 12  2  0  0  0  0
 19 18  2  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
  1 27  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0012214

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(CCNC1=NC=NC2=C1N=CN2)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O6/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/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8?,9-,11-,12+,13-,16+/m1/s1

> <INCHI_KEY>
QRZHDHJUYBONQQ-CLORPHGJSA-N

> <FORMULA>
C16H25N5O6

> <MOLECULAR_WEIGHT>
383.3996

> <EXACT_MASS>
383.180483557

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.01247466675217

> <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-{2-methyl-4-[(9H-purin-6-yl)amino]butoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.7479510699999987

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21276228222252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86980057318627

> <JCHEM_PKA_STRONGEST_BASIC>
5.084358698450818

> <JCHEM_POLAR_SURFACE_AREA>
165.86999999999998

> <JCHEM_REFRACTIVITY>
94.77989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-4-(9H-purin-6-ylamino)butoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012214

> <GENERIC_NAME>
Dihydrozeatin-O-glucoside

$$$$