Mrv1652306031608402D          

 16 17  0  0  0  0            999 V2000
    4.9540   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -3.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -4.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  2  0  0  0  0
 16  6  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044907

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(CC1F)N1C=CC(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FN2O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)

> <INCHI_KEY>
BKIUEHLYJFLWPK-UHFFFAOYSA-N

> <FORMULA>
C9H11FN2O4

> <MOLECULAR_WEIGHT>
230.195

> <EXACT_MASS>
230.070285005

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.44624849222621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-0.2560115003333329

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.577732676136119

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.409551097775318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98349974043394

> <JCHEM_POLAR_SURFACE_AREA>
82.36

> <JCHEM_REFRACTIVITY>
49.6845

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine)-3- fluoro-2-hydroxymethyltetrahydrofuran

> <CAS>
207128-22-1

$$$$