Mrv1652306172222222D
24 26 0 0 1 0 999 V2000
1.4827 5.3818 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 2 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 2 0 0 0 0 0 0 0 0 0
0.7403 2.1195 0.0000 C 0 0 2 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 2 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
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
3.2789 -1.2375 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
1.2278 4.5972 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9415 3.7828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 2.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 1.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 1.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 2 1 1 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
11 15 1 1 0 0 0
7 16 1 6 0 0 0
8 17 1 6 0 0 0
18 10 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 2 1 0 0 0 0
5 21 1 6 0 0 0
7 22 1 1 0 0 0
8 23 1 1 0 0 0
11 24 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0056304
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(CSC)O[C@@]([H])(N2C=NC3=C2N=CN=C3O)[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1
> <INCHI_KEY>
GXYLOXCSJFJFKA-IOSLPCCCSA-N
> <FORMULA>
C11H14N4O4S
> <MOLECULAR_WEIGHT>
298.32
> <EXACT_MASS>
298.073576121
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
28.817093834514623
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3R,4S,5S)-2-(6-hydroxy-9H-purin-9-yl)-5-[(methylsulfanyl)methyl]oxolane-3,4-diol
> <JCHEM_LOGP>
-0.08313209333333334
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.534124377444694
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.610374765868213
> <JCHEM_PKA_STRONGEST_BASIC>
-0.12311800215109592
> <JCHEM_POLAR_SURFACE_AREA>
113.52000000000001
> <JCHEM_REFRACTIVITY>
71.30969999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
5'-deoxy-5'-methylthioinosine
> <JCHEM_VEBER_RULE>
0
$$$$