Mrv1652303112020042D          

 27 29  0  0  0  0            999 V2000
 9999.8229 9998.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1084 9998.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1084 9997.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8229 9997.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.3218 9998.7341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.5373 9998.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5373 9997.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3218 9997.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.8067 9998.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8228 9999.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.108510000.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3935 9999.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.678610000.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9635 9999.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.678610000.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.248410000.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1050 9997.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3906 9998.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.819510000.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.390510000.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8194 9997.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5339 9998.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8194 9998.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.1051 9998.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.1050 9999.7184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.819510000.1309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.5339 9999.7184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  7  1  0  0  0  0
  1  6  2  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 15  1  0  0  0  0
 21 17  1  0  0  0  0
 24 18  1  1  0  0  0
 25 20  1  6  0  0  0
 26 19  1  1  0  0  0
 23 21  1  6  0  0  0
 27 22  1  0  0  0  0
 23 22  1  0  0  0  0
 27 26  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  6  0  0  0
 10  1  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025887

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNC1=C2N=CN=C2N=CN1

> <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-HNVSNYHQSA-N

> <FORMULA>
C16H23N5O6

> <MOLECULAR_WEIGHT>
381.3837

> <EXACT_MASS>
381.164833493

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86626079178404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-2.1108441813333334

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210511340681517

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1072789321265475

> <JCHEM_PKA_STRONGEST_BASIC>
0.29650194960461507

> <JCHEM_POLAR_SURFACE_AREA>
165.86999999999998

> <JCHEM_REFRACTIVITY>
95.70939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine

$$$$