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:

dADP image

View large 3D structure

Molecular Formula: C10 H15 N5 O9 P2

Natural Isotopic Abundance Mass: 411.2017220000

Mono-Isotopic Molecular Masses:

  • C12N14: 411.034500126
  • C13N14: 421.068048504
  • C12N15: 416.019674592
  • C13N15: 426.0532229704

InChI String: InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

canonical SMILES: C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)O)O

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

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

PubChem Substance (SID):   85165060   766470   3506
PubChem Compound (CID):   188966
KEGG: Compound ID   C00206
CAS Registry IDs:   2793-06-8
PDB Chemical Component   DAT
Miscellaneous Databases and IDs:   ChemIDplus 002793068

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,