Mrv1718010031812022D          

 17 18  0  0  0  0            999 V2000
   -0.0001   -0.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0001    0.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -1.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4123   -1.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    1.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -2.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.1703    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 14  1  1  0  0  0
  8 12  1  6  0  0  0
  9 13  1  0  0  0  0
 13 16  2  0  0  0  0
  7  8  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00249

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11IN2O5/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)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
XQFRJNBWHJMXHO-RRKCRQDMSA-N

> <FORMULA>
C9H11IN2O5

> <MOLECULAR_WEIGHT>
354.0985

> <EXACT_MASS>
353.971264892

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
26.170744978009015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.5289186266666662

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907879720516654

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.456081807252897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978083591952415

> <JCHEM_POLAR_SURFACE_AREA>
99.09999999999998

> <JCHEM_REFRACTIVITY>
64.40390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
idoxuridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00249

> <SECONDARY_ACCESSION_NUMBERS>
APRD00504; EXPT01835; DB03778

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Idoxuridine

> <SYNONYMS>
(+)-5-Iodo-2'-deoxyuridine; 1-(2-Deoxy-beta-D-ribofuranosyl)-5-iodouracil; 1-beta-D-2'-Deoxyribofuranosyl-5-iodouracil; 1beta-D-2'-Deoxyribofuranosyl-5-iodouracil; 2'-Deoxy-5-iodouridine; 5-iodo-2'-deoxyuridine; 5-Iododeoxyuridine; 5-Iodouracil deoxyriboside; Idoxuridin; Idoxuridina; Idoxuridine; Idoxuridinum; IdU; Iododeoxyridine; Iodoxuridine; Joddeoxiuridin

> <PRODUCTS>
Dendrid; Herplex; Herplex D; Sandoz Idoxuridine

> <INTERNATIONAL_BRANDS>
Herpid; Herpidu; Idulea; Idustatin; Keresid; Oftan IDU; Virexen

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