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- ChemComp-JW5: 6-(HYDROXYMETHYL)URIDINE 5'-(DIHYDROGEN PHOSPHATE) -

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Basic information

EntryDatabase: PDB chemical components / ID: JW5
NameName: 6-(hydroxymethyl)uridine 5'-(dihydrogen phosphate)

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Chemical information

Composition
Formula: C10H15N2O10P / Number of atoms: 38 / Formula weight: 354.207 / Formal charge: 0
OthersType: RNA LINKING / PDB classification: ATOMN / One letter code: N / Three letter code: JW5 / Ideal coordinates details: Corina
History
Create componentJun 29, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / PubChem / 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)CO)C2OC(C(O)C2O)COP(=O)(O)O
CACTVS 3.341OCC1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)CO

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SMILES CANONICAL

CACTVS 3.341OCC1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO

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InChI

InChI 1.03InChI=1S/C10H15N2O10P/c13-2-4-1-6(14)11-10(17)12(4)9-8(16)7(15)5(22-9)3-21-23(18,19)20/h1,5,7-9,13,15-16H,2-3H2,(H,11,14,17)(H2,18,19,20)/t5-,7-,8-,9-/m1/s1

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InChIKey

InChI 1.03MSQUFEPNTQRBDI-ZOQUXTDFSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(hydroxymethyl)uridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxymethyl)-2,4-dioxo-pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2qcm:
Crystal structure of the orotidine-5'-monophosphate decarboxylase domain (Asp312Asn mutant) of human UMP synthase bound to 6-hydroxymethyl-UMP

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