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:

ITP image

Molecular Formula: C10 H15 N4 O14 P3

Natural Isotopic Abundance Mass: 508.1657830000

Mono-Isotopic Molecular Masses:

  • C12N14: 507.979760742
  • C13N14: 518.01330912
  • C12N15: 511.967900314
  • C13N15: 522.0014486925

InCHi String:

canonical SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

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

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

PubChem Substance (SID):   85165062   151739   3381
PubChem Compound (CID):   8583
KEGG: Compound ID   C00081
CAS Registry IDs:   132-06-9
PDB Chemical Component   ITT
Miscellaneous Databases and IDs:   ChemIDplus 000132069   EINECS 205-046-7

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.