Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Cyclic AMP

Graphical representations:

cyclic AMP image

View large 3D structure

Molecular Formula: C10 H12 N5 O6 P

Natural Isotopic Abundance Mass: 329.2059410000

Mono-Isotopic Molecular Masses:

  • C12N14: 329.052519654
  • C13N14: 339.086068032
  • C12N15: 334.03769412
  • C13N15: 344.0712424978

InChI String: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

isomeric SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O

canonical SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85164917   148964   3854
PubChem Compound (CID):   6076
KEGG: Compound ID   C00575
CAS Registry IDs:   11002-78-1   37839-81-9   60-92-4
PDB Chemical Component   CMP
Miscellaneous Databases and IDs:   CHEBI 17489   Beilstein Handbook Reference 4-26-00-03618   EINECS 200-492-9   CCRIS 4291   NSC 94017

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,