5BU

5-BROMO-URIDINE-5'-MONOPHOSPHATE

Created:	2003-11-05
Last modified:	2011-06-04

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2 entries where 5BU is found as a standalone ligand59 entries where 5BU is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	4
Bond Count	35
Aromatic Bond Count	0

2D diagram of 5BU

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Chemical Component Summary
Name	5-BROMO-URIDINE-5'-MONOPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
Formula	C₉ H₁₂ Br N₂ O₉ P
Molecular Weight	403.077
Type	RNA LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	BrC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O
SMILES	CACTVS	3.341	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
SMILES	OpenEye OEToolkits	1.5.0	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)Br
Canonical SMILES	CACTVS	3.341	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)Br
InChI	InChI	1.03	InChI=1S/C9H12BrN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
InChIKey	InChI	1.03	IDPVUMJNEZFMNU-UAKXSSHOSA-N

Related Resource References

Resource Name	Reference
PubChem	150973
ChEMBL	CHEMBL214830
ChEBI	CHEBI:47131

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