Mrv0541 02241201192D          

 26 28  0  0  1  0            999 V2000
    1.8378   -0.0274    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.6195    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -0.2881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3544    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -0.1851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -1.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8412    1.3028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -0.2881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0274   -1.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2652   -1.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390    1.0492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    2.2869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -0.4423    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224    0.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -0.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -1.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011117

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC[Se]C[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6?,7-,9-,10-,13+/m1/s1

> <INCHI_KEY>
UVSMMLABJBJNGH-WWJIDFMMSA-N

> <FORMULA>
C14H20N6O5Se

> <MOLECULAR_WEIGHT>
431.31

> <EXACT_MASS>
432.066039608

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.905167642975385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}selanyl)butanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-5.3131766740298945

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.472280052715373

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3131055876641091

> <JCHEM_PKA_STRONGEST_BASIC>
9.501861401195526

> <JCHEM_POLAR_SURFACE_AREA>
182.63

> <JCHEM_REFRACTIVITY>
98.04489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
se-adenosylselenohomocysteine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011117

> <GENERIC_NAME>
Se-Adenosylselenohomocysteine

$$$$