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:

Cytidine image

View large 3D structure

Molecular Formula: C9 H13 N3 O5

Natural Isotopic Abundance Mass: 243.2166200000

Mono-Isotopic Molecular Masses:

  • C12N14: 243.085520543
  • C13N14: 252.115714084
  • C12N15: 246.076625223
  • C13N15: 255.1068187632

InChI String: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

isomeric SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

canonical SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O

IUPAC: IUPAC systematic

IUPAC traditional

IUPAC cas: IUPAC openeye

PubChem Substance (SID):   85165010   149078   3758
PubChem Compound (CID):   6175
KEGG: Compound ID   C00475
CAS Registry IDs:   4395-95-3   65-46-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 17562   NSC 20258   EINECS 200-610-9

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,