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- ChemComp-UMP: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: UMP
NameName: 2'-deoxyuridine 5'-monophosphate / Synonyms: DUMP

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Chemical information

Composition
Formula: C9H13N2O8P / Number of atoms: 33 / Formula weight: 308.182 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / One letter code: U / Three letter code: UMP / Ideal coordinates details: Corina
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify linking typeMay 2, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

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InChIKey

InChI 1.03JSRLJPSBLDHEIO-SHYZEUOFSA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-deoxy-5'-uridylic acid
OpenEye OEToolkits 1.7.6[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

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