diphosphoric acid   Click here for help

GtoPdb Ligand ID: 3151

Synonyms: phosphonooxyphosphonic acid | pyrophosphoric acid
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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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
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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
SynPHARM 7116 (in complex with farnesyl diphosphate synthase)
7117 (in complex with farnesyl diphosphate synthase)
UniChem Compound Search for chemical match using the InChIKey XPPKVPWEQAFLFU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XPPKVPWEQAFLFU-UHFFFAOYSA-N
Wikipedia Diphosphoric_acid