Details of the Drug

General Information of Drug (ID: DM1HMWA)

Drug Name

2'-Deoxyuridine

Synonyms

2'-DEOXYURIDINE; 951-78-0; deoxyuridine; Uracil deoxyriboside; 1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione; 2-Deoxyuridine; Deoxyribose uracil; 2'-Desoxyuridine; UNII-W78I7AY22C; CCRIS 2832; dURD; EINECS 213-455-7; BRN 0024433; 1-(2-Deoxy-beta-D-ribofuranosyl)uracil; W78I7AY22C; CHEBI:16450; 2 -Deoxyuridine; 1-(2-Deoxy-beta-D-erythro-pentofuranoxyl)uracil; MFCD00006527; AK-54658; 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-ribofuranosyl)-; NSC 23615; DEOXYURIDINE

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)

228.2

Logarithm of the Partition Coefficient (xlogp)

-1.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C9H12N2O5
IUPAC Name: 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=CC(=O)NC2=O)CO)O
InChI: InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
InChIKey: MXHRCPNRJAMMIM-SHYZEUOFSA-N

Cross-matching ID

PubChem CID: 13712
ChEBI ID: CHEBI:16450
CAS Number: 951-78-0
UNII: W78I7AY22C
DrugBank ID: DB02256
TTD ID: D00CVB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Candida Thymidylate synthase (Candi TMP1)	TTU6BFZ	TYSY_CANAL	Inhibitor	[1]
Thymidine kinase 1 (TK1)	TTP3QRF	KITH_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Thymidine kinase 1 (TK1)	DTT	TK1	1.14E-03	0.26	0.75

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	Species- or isozyme-specific enzyme inhibitors. 5. Differential effects of thymidine substituents on affinity for rat thymidine kinase isozymes. J Med Chem. 1982 Jun;25(6):644-9.