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- ChemComp-UMF: 2'-FLUORO-2'-DEOXYURIDINE 3'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: UMF
NameName: 2'-fluoro-2'-deoxyuridine 3'-monophosphate
Synonyms: 1-(2-DEOXY-2-FLUORO-3-O-PHOSPHONO-BETA-L-RIBOFURANOSYL)PYRIMIDINE-2,4(1H,3H)-DIONE

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Chemical information

Composition
Formula: C9H12FN2O8P / Number of atoms: 33 / Formula weight: 326.172 / Formal charge: 0
Others

1w4q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UMF / Model coordinates PDB-ID: 1W4Q
History
Create componentJul 27, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / SureChEMBL / ZINC / 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 10.04O=C1NC(=O)N(C=C1)C2OC(C(OP(=O)(O)O)C2F)CO
CACTVS 3.341OC[CH]1O[CH]([CH](F)[CH]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)(O)O)F

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H]([C@H](F)[C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)F

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InChI

InChI 1.03InChI=1S/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

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InChIKey

InChI 1.03IFIXUMAFUNKIAA-XVFCMESISA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-2'-fluorouridine 3'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1w4q:
Binding of Nonnatural 3'-Nucleotides to Ribonuclease A

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