Mrv1718004201810472D          

 18 19  0  0  0  0            999 V2000
   -2.9412   -0.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -0.4520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2883   -1.2382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7797   -1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -0.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8683    0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -0.2109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -1.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -0.5144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 17 18  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13421

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1

> <INCHI_KEY>
XACKNLSZYYIACO-DJLDLDEBSA-N

> <FORMULA>
C11H16N2O5

> <MOLECULAR_WEIGHT>
256.258

> <EXACT_MASS>
256.105921623

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.928746922959377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.674484924333333

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.90792197358829

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.953265333434105

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835894497937

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
60.01299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-2'-deoxyuridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13421

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Edoxudine

> <SYNONYMS>
2'-Deoxy-5-ethyluridine; 5-Ethyl-2'-deoxyuridine; Edoxudine

> <PRODUCTS>
Virostat Cream 3%

$$$$