pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate

Ca5O24P6 — CID 157146051

IUPACpentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate
SMILESO=P([O-])([O-])OOP(=O)([O-])OOP(=O)([O-])[O-].O=P([O-])([O-])OOP(=O)([O-])OOP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/5Ca.2H5O12P3/c;;;;;2*1-13(2,3)9-11-15(7,8)12-10-14(4,5)6/h;;;;;2*(H,7,8)(H2,1,2,3)(H2,4,5,6)/q5*+2;;/p-10
InChIKeyAKSFEJBGPGGFDQ-UHFFFAOYSA-D
MW770.21 g/mol
LogP-9.89
Rot. Bonds12

About pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate

pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate (PubChem CID 157146051) has the molecular formula Ca5O24P6 and a molecular weight of 770.21 g/mol. Its IUPAC name is pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate.

Molecular Properties

Compound Namepentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate
PubChem CID157146051
Molecular FormulaCa5O24P6
Molecular Weight770.21 g/mol
Exact Mass769.53
IUPAC Namepentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate
SMILESO=P([O-])([O-])OOP(=O)([O-])OOP(=O)([O-])[O-].O=P([O-])([O-])OOP(=O)([O-])OOP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/5Ca.2H5O12P3/c;;;;;2*1-13(2,3)9-11-15(7,8)12-10-14(4,5)6/h;;;;;2*(H,7,8)(H2,1,2,3)(H2,4,5,6)/q5*+2;;/p-10
InChIKeyAKSFEJBGPGGFDQ-UHFFFAOYSA-D
XLogP-9.89
TPSA406.86 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.21
LogP ≤ 5-9.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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

dicalcium;phosphonatooxy phosphate
CID 25022457
tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 161067553
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
pentacalcium;phosphate
CID 23104844
sodium phosphate
CID 21225609
heptasodium;phosphate
CID 159686031
molybdenum diphosphate
CID 22395595
sodium phosphonooxy hydrogen phosphate
CID 159276907

Frequently Asked Questions

What is the IUPAC name of pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate?
The IUPAC name of pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate (CID 157146051) is pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate.
What is the SMILES notation for pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate?
The canonical SMILES for pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate is O=P([O-])([O-])OOP(=O)([O-])OOP(=O)([O-])[O-].O=P([O-])([O-])OOP(=O)([O-])OOP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate?
The InChIKey is AKSFEJBGPGGFDQ-UHFFFAOYSA-D. The full InChI is InChI=1S/5Ca.2H5O12P3/c;;;;;2*1-13(2,3)9-11-15(7,8)12-10-14(4,5)6/h;;;;;2*(H,7,8)(H2,1,2,3)(H2,4,5,6)/q5*+2;;/p-10.
What are the key properties of pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate?
pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate has a molecular weight of 770.21 g/mol, XLogP of -9.89, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate is sourced from PubChem (CID 157146051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).