Mrv1652306031609412D          

 20 22  0  0  0  0            999 V2000
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  2  0  0  0  0
 14  6  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 20  1  1  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045785

> <DATABASE_NAME>
chemdb

> <SMILES>
CSC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3

> <INCHI_KEY>
ZDRFDHHANOYUTE-UHFFFAOYSA-N

> <FORMULA>
C11H14N4O4S

> <MOLECULAR_WEIGHT>
298.32

> <EXACT_MASS>
298.073576121

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.728878329005045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-5-[6-(methylsulfanyl)-9H-purin-9-yl]oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.6338207793333331

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891226114724184

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454003908770634

> <JCHEM_PKA_STRONGEST_BASIC>
2.3134589101779066

> <JCHEM_POLAR_SURFACE_AREA>
113.52000000000001

> <JCHEM_REFRACTIVITY>
71.2541

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl mp riboside

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Methylthioinosin

> <CAS>
342-69-8

$$$$