Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

Thymidine image

View large 3D structure

Molecular Formula: C10 H14 N2 O5

Natural Isotopic Abundance Mass: 242.2285600000

Mono-Isotopic Molecular Masses:

  • C12N14: 242.09027157
  • C13N14: 252.123819948
  • C12N15: 244.084341357
  • C13N15: 254.1178897347

InChI String: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

isomeric SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O

canonical SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O

IUPAC: IUPAC systematic

IUPAC traditional

IUPAC cas: IUPAC openeye

PubChem Substance (SID):   85165052   148579   3514
PubChem Compound (CID):   5789
KEGG: Compound ID   C00214
CAS Registry IDs:   35902-13-7   50-89-5
PDB Chemical Component   THM
Miscellaneous Databases and IDs:   CHEBI 17748   CCRIS 1283   EINECS 200-070-4   NSC 21548

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,