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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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3-deazauridine
3-deazauridine synonyms
DeazaUrd; DAU; 2,4(1H,3H)-Pyridinedione, 1-.beta.-D-ribofuranosyl-; 3-DEAZAURIDINE
Molecular Formula: C10 H13 N O6
Natural Isotopic Abundance Mass: 243.21332
Mono-Isotopic Molecular Masses:
- C12N14: 243.0742871551
- C13N14: 253.1078355331
- C12N15: 244.0713220483
- C13N15: 254.1048704263
InChI String: InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2/t6-,8-,9-,10-/m1/s1
canonical and isomeric SMILES: C1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)O)O
PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
PUBCHEM iupac TRADITIONAL NAME
1-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)pyridine-2,4-quinone
PUBCHEM iupac OPENEYE NAME
1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridine-2,4-dione
PUBCHEM iupac CAS NAME
1-[3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyridine-2,4-dione
PubChem Compound (CID): 277822
KEGG: Compound ID n/a
CAS Registry IDs: 39935-49-4
PDB Chemical Component URD
Miscellaneous Databases and IDs: DTP/NCI 126849 NIST 4081606956 MMCD cq_15972 CAS 2305-42-7
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773