Mrv1652306131722012D          

 16 17  0  0  1  0            999 V2000
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  2  0  0  0  0
  8  4  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 10 15  1  6  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06485

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(I)C=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11IN2O4/c10-5-2-11-9(15)12(3-5)8-1-6(14)7(4-13)16-8/h2-3,6-8,13-14H,1,4H2/t6-,7+,8+/m0/s1

> <INCHI_KEY>
XIJXHOVKJAXCGJ-XLPZGREQSA-N

> <FORMULA>
C9H11IN2O4

> <MOLECULAR_WEIGHT>
338.101

> <EXACT_MASS>
337.97635

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
25.316074320273163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.32003407466666633

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.787549044105678

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.894900907392891

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978083821963361

> <JCHEM_POLAR_SURFACE_AREA>
82.36000000000001

> <JCHEM_REFRACTIVITY>
63.513400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06485

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ropidoxuridine

> <SYNONYMS>
1-(2-DEOXY-.BETA.-D-ERYTHRO-PENTOFURANOSYL)-5-IODOPYRIMIDIN-2(1H)-ONE; 2(1H)-PYRIMIDINONE, 1-(2-DEOXY-.BETA.-D-ERYTHRO-PENTOFURANOSYL)-5-IODO-; 5-iodo-2-pyrimidinone-2'-deoxyribose; Ropidoxuridine

$$$$