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:

ADP image

Molecular Formula: C10 H15 N5 O10 P2

Natural Isotopic Abundance Mass: 427.2011220000

Mono-Isotopic Molecular Masses:

  • C12N14: 427.029414749
  • C13N14: 437.062963127
  • C12N15: 432.014589215
  • C13N15: 442.0481375925

InCHi String:

isomeric SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

canonical SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O

IUPAC: IUPAC systematic
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

IUPAC traditional: IUPAC cas: IUPAC openeye
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

PubChem Substance (SID):   85164858   148877   3310
PubChem Compound (CID):   6022
KEGG: Compound ID   C00008
CAS Registry IDs:   58-64-0   84412-16-8
PDB Chemical Component   ADP
Miscellaneous Databases and IDs:   CHEBI 16761   Beilstein Handbook Reference 4-26-00-03629   EINECS 200-392-5

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.