Mrv0541 02241203522D          

 27 30  0  0  1  0            999 V2000
   12.9935   -3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1685   -3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7560   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1685   -2.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9935   -2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4060   -2.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490   -3.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8627   -3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6164   -4.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7880   -4.9709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5726   -5.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7441   -6.0328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1310   -6.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3463   -6.3299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1748   -5.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7332   -6.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9486   -6.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3025   -7.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5287   -6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1857   -4.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4060   -4.2653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2310   -4.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6435   -4.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4639   -5.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6355   -5.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9210   -6.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3079   -5.7335    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  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  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
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012243

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C1C(NCC1=CC=CO1)=NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-15-10(21)14(18-6-19-15)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1

> <INCHI_KEY>
AXJIOWGMASZFOU-HMXKMONRSA-N

> <FORMULA>
C16H19N5O6

> <MOLECULAR_WEIGHT>
377.352

> <EXACT_MASS>
377.133533365

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86804684569117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{6-[(furan-2-ylmethyl)amino]-7H-purin-7-yl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-1.6773324716666662

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.272565172676078

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.359117663706353

> <JCHEM_PKA_STRONGEST_BASIC>
5.087824512896653

> <JCHEM_POLAR_SURFACE_AREA>
158.92000000000002

> <JCHEM_REFRACTIVITY>
93.27520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{6-[(furan-2-ylmethyl)amino]purin-7-yl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012243

> <GENERIC_NAME>
Kinetin-7-N-glucoside

$$$$