Mrv0541 02241205382D          

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1782

> <DATABASE_NAME>
t3db

> <SMILES>
OCC1OC(CC1O)N1C=C(Br)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)

> <INCHI_KEY>
WOVKYSAHUYNSMH-UHFFFAOYSA-N

> <FORMULA>
C9H11BrN2O5

> <MOLECULAR_WEIGHT>
307.098

> <EXACT_MASS>
305.985134119

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.25153274582661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-0.6891104796666663

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907878827868238

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.040324434416965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835921854685

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
58.664199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromodeoxyuridine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1782

> <NAME>
Bromodeoxyuridine

> <CAS>
59-14-3

> <SYNONYMS>
5-Bdu; 5-BrdU; 5-Bromo-1-(2-deoxy-beta-D-ribofuranosyl)uracil; 5-BROMO-2'-DEOXYURIDINE; 5-Bromo-2'-deoxyuridine (BRDU); 5-Bromo-2-deoxyuridine; 5-Bromo-dURD; 5-Bromodeoxyuridine; 5-Bromodesoxyuridine; 5-Bromouracil deoxyriboside; 5-Bromouracil-2-deoxyriboside; 5-Budr; BDU; BRDU; Bromoouridine; Bromouracil deoxyriboside; Broxuridine; Brudr; BUDR; Radibud; Uridine, 5-bromo-2'-deoxy- ( )

> <TYPES>
Organic Compound; Amine; Organobromide; Ether; Amide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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