Mrv0541 02241203522D          

 27 30  0  0  1  0            999 V2000
   12.3765  -13.3781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5919  -13.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9787  -13.0810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1503  -12.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9349  -12.0191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5480  -12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1064  -11.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8910  -10.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5371  -11.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1941  -13.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4203  -14.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0341  -14.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2090  -14.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965  -13.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2090  -13.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0341  -13.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4466  -13.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9895  -13.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9033  -14.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6570  -15.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4466  -15.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2716  -15.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6841  -15.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5045  -15.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6761  -16.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9616  -17.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3485  -16.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
  1 18  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0012244

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2NCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-10-14(18-6-19-15(10)21)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>
OYLTWZIEBYEQGY-HMXKMONRSA-N

> <FORMULA>
C16H19N5O6

> <MOLECULAR_WEIGHT>
377.352

> <EXACT_MASS>
377.133533365

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
37.18115946579421

> <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]-9H-purin-9-yl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.634874971

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.266336113350615

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.357171053360155

> <JCHEM_PKA_STRONGEST_BASIC>
4.829043660107538

> <JCHEM_POLAR_SURFACE_AREA>
158.92000000000002

> <JCHEM_REFRACTIVITY>
91.655

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012244

> <GENERIC_NAME>
Kinetin-9-N-glucoside

$$$$