BMRB

Biological Magnetic Resonance Data Bank


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

Graphical representations:

NAD

View large 3D structure

Molecular Formula: C21H28N7O14P2+

Natural Isotopic Abundance Mass: 664.433042

Mono-Isotopic Molecular Masses:

  • C12N14: 664.1169466646
  • C13N14: 685.1873982584
  • C12N15: 671.096190917
  • C13N15: 692.1666425108

InChI string: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

IUPAC: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(5-carbamoylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid

PubChem Compound (CID): 5892
KEGG Compound ID: C00003
CAS Registry number: 159929-29-0 30429-30-2 53-84-9
ChEBI: 15846
EINECS: 200-184-4
NSC: 20272
Beilstein Handbook Reference: 5-26-16-00399
PDB Compound ID: NAD NAH NAJ

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, https://www.nature.com/articles/sdata201773)