pentacalcium;phosphate

Ca5O4P+7 — CID 23104844

IUPACpentacalcium;phosphate
SMILESO=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/5Ca.H3O4P/c;;;;;1-5(2,3)4/h;;;;;(H3,1,2,3,4)/q5*+2;/p-3
InChIKeySHTFHLQXZIRZIM-UHFFFAOYSA-K
MW295.36 g/mol
LogP-4.73
Rot. Bonds

About pentacalcium;phosphate

pentacalcium;phosphate (PubChem CID 23104844) has the molecular formula Ca5O4P+7 and a molecular weight of 295.36 g/mol. Its IUPAC name is pentacalcium;phosphate.

Molecular Properties

Compound Namepentacalcium;phosphate
PubChem CID23104844
Molecular FormulaCa5O4P+7
Molecular Weight295.36 g/mol
Exact Mass294.76
IUPAC Namepentacalcium;phosphate
SMILESO=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/5Ca.H3O4P/c;;;;;1-5(2,3)4/h;;;;;(H3,1,2,3,4)/q5*+2;/p-3
InChIKeySHTFHLQXZIRZIM-UHFFFAOYSA-K
XLogP-4.73
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-4.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 22051766
nonacalcium;trisodium;heptaphosphate
CID 173013514
tricalcium;fluoride;phosphate
CID 157125921
tricalcium;zirconium(4+);phosphate
CID 172787637
tetracalcium;hydride;diphosphate
CID 173034518
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CID 175195736
tetracalcium;hydride;zinc;diphosphate
CID 173330822
azanium;calcium;phosphate;hydrate
CID 19878656
calcium;manganese(2+);vanadium;triphosphate
CID 174881340

Frequently Asked Questions

What is the IUPAC name of pentacalcium;phosphate?
The IUPAC name of pentacalcium;phosphate (CID 23104844) is pentacalcium;phosphate.
What is the SMILES notation for pentacalcium;phosphate?
The canonical SMILES for pentacalcium;phosphate is O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of pentacalcium;phosphate?
The InChIKey is SHTFHLQXZIRZIM-UHFFFAOYSA-K. The full InChI is InChI=1S/5Ca.H3O4P/c;;;;;1-5(2,3)4/h;;;;;(H3,1,2,3,4)/q5*+2;/p-3.
What are the key properties of pentacalcium;phosphate?
pentacalcium;phosphate has a molecular weight of 295.36 g/mol, XLogP of -4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentacalcium;phosphate is sourced from PubChem (CID 23104844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).