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:

CTP image

Molecular Formula: C9 H16 N3 O14 P3

Natural Isotopic Abundance Mass: 483.1563230000

Mono-Isotopic Molecular Masses:

  • C12N14: 482.984511769
  • C13N14: 492.014705309
  • C12N15: 485.975616448
  • C13N15: 495.0058099884

InCHi String:

canonical SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

IUPAC: IUPAC systematic
[[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid

IUPAC traditional: IUPAC openeye: IUPAC cas
[[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid

PubChem Substance (SID):   85165082   149079   3363
PubChem Compound (CID):   6176
KEGG: Compound ID   C00063
CAS Registry IDs:   65-47-4
PDB Chemical Component   CTP
Miscellaneous Databases and IDs:   ChemIDplus 000065474   EINECS 200-611-4   Beilstein Handbook Reference 4-25-00-03676

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.