Mrv0541 02241212022D          

 21 23  0  0  0  0            999 V2000
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   -2.4271   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -1.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -2.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -1.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -0.1479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2271   -0.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    0.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    1.6081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -1.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    2.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
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 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027838

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(=O)CC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O4S/c1-21(19)2-5-7(17)8(18)11(20-5)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)

> <INCHI_KEY>
WXOJULRVRHWMGT-UHFFFAOYSA-N

> <FORMULA>
C11H15N5O4S

> <MOLECULAR_WEIGHT>
313.333

> <EXACT_MASS>
313.084474683

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.31552927159304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-amino-9H-purin-9-yl)-5-(methanesulfinylmethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-2.8280632326666666

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.021111678040459

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.475156150925116

> <JCHEM_PKA_STRONGEST_BASIC>
4.988450525918174

> <JCHEM_POLAR_SURFACE_AREA>
136.38000000000002

> <JCHEM_REFRACTIVITY>
75.7423

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(6-aminopurin-9-yl)-5-(methanesulfinylmethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-5'-Deoxy-5'-(methylsulfinyl)adenosine

> <CAS>
897-42-7

> <SYNONYMS>
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine

$$$$