Details of the Drug

General Information of Drug (ID: DMZ8X3H)

Drug Name

5-Bromothienyldeoxyuridine

Synonyms

5-BROMOTHIENYLDEOXYURIDINE; CHEMBL1231486; 5-(5-Bromo-2-thienyl)-2'-deoxyuridine; 5-(5-Bromothien-2-yl)-2'-deoxyuridine; BTD; 134333-70-3; BTDU; Uridine,5-(5-bromo-2-thienyl)-2'-deoxy-; AC1L9K0Y; SCHEMBL1636648; CHEMBL358374; CTK4B9107; BDBM50054768; DB03804; 5-(5-Bromothien-2-yl)-2'-deoxyuridine-; 5-(5-bromothiophen-2-yl)-2'-deoxyuridine; 5-(5-Bromothien-2-yl)-1- (.beta.-D-2-deoxyribofuranos-1-yl)uracil; 5-(5-Bromo-thiophen-2-yl)-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

389.22

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C13H13BrN2O5S
IUPAC Name: 5-(5-bromothiophen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Canonical SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=C(S3)Br)CO)O
InChI: InChI=1S/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1
InChIKey: IGUZFFOBAZCVRK-VAOFZXAKSA-N