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:


View large 3D structure

Molecular Formula: C7H16N4O2

Natural Isotopic Abundance Mass: 188.22754

Mono-Isotopic Molecular Masses:

  • C12N14: 132.1150297578
  • C13N14: 139.1385136224
  • C12N15: 192.1154653514
  • C13N15: 199.138949216

InChI string: InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1

PubChem Compound (CID): 9085
CAS Registry number: 156-86-5
MMCD: cq_01229
CAS Registry number: 156-86-5 13094-78-5
ChemIDplus: 000156865
MMDB: 66757.12
KEGG Compound ID: C01924
NIST: 760275665

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,