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- ChemComp-UBR: 5-bromo-2'-deoxyuridine 5'-(dihydrogen phosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: UBR
Status

BRU

Status: Obsoleted / Replaced by: BRU
NameName: 5-bromo-2'-deoxyuridine 5'-(dihydrogen phosphate)

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Chemical information

Composition
Formula: C9H12BrN2O8P / Number of atoms: 33 / Formula weight: 387.078 / Formal charge: 0
Others

1fyl

DU

Type: DNA linking / PDB classification: ATOMN / Three letter code: UBR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1FYL / Parent comp.: DU
History
Create componentMar 26, 2008
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04BrC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O

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InChI

InChI 1.01InChI=1/C9H12BrN2O8P/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

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SYSTEMATIC NAME

ACDLabs 10.045-bromo-2'-deoxyuridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0[(2R,3S,5R)-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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