diphosphoric acid   Click here for help

GtoPdb Ligand ID: 3151

Synonyms: phosphonooxyphosphonic acid | pyrophosphoric acid
PDB Ligand
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 2
Topological polar surface area 143.91
Molecular weight 177.94
XLogP -3.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OP(=O)(OP(=O)(O)O)O
Isomeric SMILES OP(=O)(OP(=O)(O)O)O
InChI InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
InChI Key XPPKVPWEQAFLFU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(phosphonooxy)phosphonic acid
Synonyms Click here for help
phosphonooxyphosphonic acid | pyrophosphoric acid
Database Links Click here for help
CAS Registry No. 2466-09-3 (source: Scifinder)
ChEMBL Ligand CHEMBL1160571
GtoPdb PubChem SID 135650821
PubChem CID 1023
RCSB PDB Ligand PPV
Search Google for chemical match using the InChIKey XPPKVPWEQAFLFU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XPPKVPWEQAFLFU
Search UniChem for chemical match using the InChIKey XPPKVPWEQAFLFU-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone XPPKVPWEQAFLFU
SynPHARM 7116 (in complex with farnesyl diphosphate synthase)
7117 (in complex with farnesyl diphosphate synthase)
Wikipedia Diphosphoric_acid