5IU

5-IODO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE

Created:	1999-07-08
Last modified:	2024-09-27

Find Related PDB Entry
2 entries where 5IU is found as a standalone ligand44 entries where 5IU is found in a polymer sequence

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	3
Bond Count	34
Aromatic Bond Count	0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5-IODO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Formula	C₉ H₁₂ I N₂ O₈ P
Molecular Weight	434.078
Type	DNA LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	IC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
SMILES	CACTVS	3.341	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(I)C(=O)NC2=O
SMILES	OpenEye OEToolkits	1.5.0	C1C(C(OC1N2C=C(C(=O)NC2=O)I)COP(=O)(O)O)O
Canonical SMILES	CACTVS	3.341	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(I)C(=O)NC2=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)COP(=O)(O)O)O
InChI	InChI	1.03	InChI=1S/C9H12IN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
InChIKey	InChI	1.03	WXFYBFRZROJDLL-RRKCRQDMSA-N

Drug Info: DrugBank

DrugBank ID	DB02324
Name	5-Iodo-2'-Deoxyuridine-5'-Monophosphate
Groups	experimental
Synonyms	5-Iodo-2'-Deoxyuridine-5'-Monophosphate

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Thymidine kinase	MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLL...	unknown	substrate

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682