
  Mrv0541 02231218502D          

 26 28  0  0  1  0            999 V2000
   15.6185   -8.8074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329  -10.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7714   -9.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7683  -11.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9639   -5.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0242   -6.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0604  -12.3236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0604  -13.6514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5652  -12.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508  -13.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5652  -14.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8578   -6.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1032  -10.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1017  -11.2858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3190  -10.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3166  -11.5394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0654   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2798  -12.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5419  -12.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2798  -13.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3649   -8.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9180   -7.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5652  -13.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6645   -6.6251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8508  -12.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2175   -6.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  1  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
 16  7  1  6  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  2  0  0  0  0
  9 25  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 23  1  0  0  0  0
 24 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000205

> <DATABASE_NAME>
M2MDB

> <SMILES>
N[C@@H](CCSC[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/C14H20N6O5S/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+/m0/s1

> <INCHI_KEY>
ZJUKTBDSGOFHSH-WFMPWKQPSA-N

> <FORMULA>
C14H20N6O5S

> <MOLECULAR_WEIGHT>
384.411

> <EXACT_MASS>
384.12158847

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.40582069900971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-4.028528350820399

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.4722800533069

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8122035172953703

> <JCHEM_PKA_STRONGEST_BASIC>
9.501861968958137

> <JCHEM_POLAR_SURFACE_AREA>
182.63000000000005

> <JCHEM_REFRACTIVITY>
92.7235

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-adenosyl-L-homocysteine

> <JCHEM_VEBER_RULE>
0

$$$$
