Mrv1652309032023562D          

 19 21  0  0  1  0            999 V2000
   -0.2169    0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7018    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2169   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2352    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    2.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    3.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    1.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  1  0  0  0
  2  1  1  0  0  0  0
  2  6  1  6  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  7  1  6  0  0  0
  3  5  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 11  1  0  0  0  0
 19 12  2  0  0  0  0
 12 13  1  0  0  0  0
 15 13  1  0  0  0  0
 13 16  2  0  0  0  0
 18 14  2  0  0  0  0
 14 19  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00510

> <DATABASE_NAME>
YMDB

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(O)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
UGQMRVRMYYASKQ-KQYNXXCUSA-N

> <FORMULA>
C10H12N4O5

> <MOLECULAR_WEIGHT>
268.2261

> <EXACT_MASS>
268.080769514

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.603674083841288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one

> <JCHEM_LOGP>
-1.9609272363333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.456472643760424

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.941792414582618

> <JCHEM_PKA_STRONGEST_BASIC>
2.7357381933005236

> <JCHEM_POLAR_SURFACE_AREA>
129.20000000000002

> <JCHEM_REFRACTIVITY>
60.898399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
inosine

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00510

> <GENERIC_NAME>
Inosine

> <SYNONYMS>
(-)-Inosine; 1,9-dihydro-9-b-D-ribofuranosyl-6H-Purin-6-one; 1,9-Dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one; 1,9-Dihydro-9-beta-delta-ribofuranosyl-6H-purin-6-one; 9-b-D-ribofuranosyl-Hypoxanthine; 9-b-D-Ribofuranosylhypoxanthine; 9-beta-D-ribofuranosyl-Hypoxanthine; 9-beta-D-Ribofuranosylhypoxanthine; 9-beta-delta-ribofuranosyl-Hypoxanthine; 9-beta-delta-Ribofuranosylhypoxanthine; 9beta-D-Ribofuranosylhypoxanthine; 9beta-delta-Ribofuranosylhypoxanthine; Atorel; beta-D-Ribofuranoside hypoxanthine-9; beta-delta-Ribofuranoside hypoxanthine-9; beta-Inosine; HXR; Hypoxanthine 9-beta-D-ribofuranoside; Hypoxanthine 9-beta-delta-ribofuranoside; Hypoxanthine D-riboside; Hypoxanthine nucleoside; Hypoxanthine ribonucleoside; Hypoxanthine riboside; hypoxanthine-9 beta-D-Ribofuranoside; hypoxanthine-9 beta-delta-Ribofuranoside; Hypoxanthine-9-beta-D-ribofuranoside; Hypoxanthine-9-beta-delta-ribofuranoside; Hypoxanthine-9-D-ribofuranoside; Hypoxanthine-9-delta-ribofuranoside; hypoxanthine-ribose; Hypoxanthosine; Indole-3-carboxaldehyde; Ino; Inosie; iso-prinosine; Oxiamin; Panholic-L; Pantholic-L; Ribonosine; Selfer; Trophicardyl

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