dicalcium;phosphonatooxy phosphate

Ca2O8P2 — CID 25022457

IUPACdicalcium;phosphonatooxy phosphate
SMILESO=P([O-])([O-])OOP(=O)([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.H4O8P2/c;;1-9(2,3)7-8-10(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4
InChIKeyHKFSYZNEVYQKCU-UHFFFAOYSA-J
MW270.10 g/mol
LogP-4.17
Rot. Bonds3

About dicalcium;phosphonatooxy phosphate

dicalcium;phosphonatooxy phosphate (PubChem CID 25022457) has the molecular formula Ca2O8P2 and a molecular weight of 270.10 g/mol. Its IUPAC name is dicalcium;phosphonatooxy phosphate.

Molecular Properties

Compound Namedicalcium;phosphonatooxy phosphate
PubChem CID25022457
Molecular FormulaCa2O8P2
Molecular Weight270.10 g/mol
Exact Mass269.83
IUPAC Namedicalcium;phosphonatooxy phosphate
SMILESO=P([O-])([O-])OOP(=O)([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.H4O8P2/c;;1-9(2,3)7-8-10(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4
InChIKeyHKFSYZNEVYQKCU-UHFFFAOYSA-J
XLogP-4.17
TPSA144.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.10
LogP ≤ 5-4.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate
CID 157146051
nonacalcium;trisodium;heptaphosphate
CID 173013514
pentacalcium;hydroxy phosphate
CID 23186977
dilithium;alumanyl phosphate
CID 175479178
calcium;strontium;phosphonato phosphate
CID 22266905
pentacalcium;phosphonato phosphate;diphosphate
CID 53348419
sodium phosphate
CID 21225609
heptasodium;phosphate
CID 159686031
pentacalcium;phosphate
CID 23104844
molybdenum diphosphate
CID 22395595
calcium;hydroxy phosphate;silane
CID 174493436
tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 161067553

Frequently Asked Questions

What is the IUPAC name of dicalcium;phosphonatooxy phosphate?
The IUPAC name of dicalcium;phosphonatooxy phosphate (CID 25022457) is dicalcium;phosphonatooxy phosphate.
What is the SMILES notation for dicalcium;phosphonatooxy phosphate?
The canonical SMILES for dicalcium;phosphonatooxy phosphate is O=P([O-])([O-])OOP(=O)([O-])[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;phosphonatooxy phosphate?
The InChIKey is HKFSYZNEVYQKCU-UHFFFAOYSA-J. The full InChI is InChI=1S/2Ca.H4O8P2/c;;1-9(2,3)7-8-10(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4.
What are the key properties of dicalcium;phosphonatooxy phosphate?
dicalcium;phosphonatooxy phosphate has a molecular weight of 270.10 g/mol, XLogP of -4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;phosphonatooxy phosphate is sourced from PubChem (CID 25022457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).