Mrv1652309042000182D          

 20 22  0  0  0  0            999 V2000
 9999.8190 9998.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.6078 9998.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1173 9999.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8310 9999.5108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10003.5467 9999.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.731610000.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3191 9998.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.1441 9998.7355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.3990 9999.5201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.606710000.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2187 9999.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0472 9998.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6604 9998.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4449 9998.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6167 9999.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.003710000.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3313 9999.8898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.159810000.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.339410000.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0849 9999.5541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
  7  1  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 10  1  0  0  0  0
 15 16  2  0  0  0  0
 14 15  1  0  0  0  0
 16 11  1  0  0  0  0
 18 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 15 17  1  0  0  0  0
 20 17  1  6  0  0  0
  6 20  1  0  0  0  0
 20  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022465

> <DATABASE_NAME>
foodb

> <SMILES>
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
WUUGFSXJNOTRMR-IOSLPCCCSA-N

> <FORMULA>
C11H15N5O3S

> <MOLECULAR_WEIGHT>
297.334

> <EXACT_MASS>
297.089560061

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.256574959298177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.6084927256666669

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.012986053228548

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.47183133876813

> <JCHEM_PKA_STRONGEST_BASIC>
3.9212883219836336

> <JCHEM_POLAR_SURFACE_AREA>
119.31

> <JCHEM_REFRACTIVITY>
74.02919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylthioadenosine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022465

> <GENERIC_NAME>
5'-Methylthioadenosine

$$$$