pentacalcium;hydroxy phosphate

H5Ca5O25P5 — CID 23186977

IUPACpentacalcium;hydroxy phosphate
SMILESO=P([O-])([O-])OO.O=P([O-])([O-])OO.O=P([O-])([O-])OO.O=P([O-])([O-])OO.O=P([O-])([O-])OO.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/5Ca.5H3O5P/c;;;;;5*1-5-6(2,3)4/h;;;;;5*1H,(H2,2,3,4)/q5*+2;;;;;/p-10
InChIKeySSJSQECQQTWRNR-UHFFFAOYSA-D
MW760.28 g/mol
LogP-10.38
Rot. Bonds5

About pentacalcium;hydroxy phosphate

pentacalcium;hydroxy phosphate (PubChem CID 23186977) has the molecular formula H5Ca5O25P5 and a molecular weight of 760.28 g/mol. Its IUPAC name is pentacalcium;hydroxy phosphate.

Molecular Properties

Compound Namepentacalcium;hydroxy phosphate
PubChem CID23186977
Molecular FormulaH5Ca5O25P5
Molecular Weight760.28 g/mol
Exact Mass759.59
IUPAC Namepentacalcium;hydroxy phosphate
SMILESO=P([O-])([O-])OO.O=P([O-])([O-])OO.O=P([O-])([O-])OO.O=P([O-])([O-])OO.O=P([O-])([O-])OO.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/5Ca.5H3O5P/c;;;;;5*1-5-6(2,3)4/h;;;;;5*1H,(H2,2,3,4)/q5*+2;;;;;/p-10
InChIKeySSJSQECQQTWRNR-UHFFFAOYSA-D
XLogP-10.38
TPSA463.25 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.28
LogP ≤ 5-10.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

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'}

Analyze pentacalcium;hydroxy phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;hydroxy phosphate;silane
CID 174493436
sodium hydroxy phosphate
CID 23085561
bis(chromium(3+));hydroxy phosphate
CID 175358449
hydroxy phosphate;iron(2+);manganese
CID 175368870
sodium;fluoro(hydroperoxy)phosphinate;vanadium
CID 175014270
dicalcium;phosphonatooxy phosphate
CID 25022457
nonacalcium;trisodium;heptaphosphate
CID 173013514
calcium;sodium;dihydrogen phosphate;dichloride
CID 174783945
calcium;sodium;phosphoric acid;phosphate
CID 173179477
sodium dihydroxy(32P)phosphinate
CID 23694678
hexakis(dihydrogen phosphate);molybdenum
CID 18504359
trisodium;hydrogen peroxide;phosphate
CID 161125728

Frequently Asked Questions

What is the IUPAC name of pentacalcium;hydroxy phosphate?
The IUPAC name of pentacalcium;hydroxy phosphate (CID 23186977) is pentacalcium;hydroxy phosphate.
What is the SMILES notation for pentacalcium;hydroxy phosphate?
The canonical SMILES for pentacalcium;hydroxy phosphate is O=P([O-])([O-])OO.O=P([O-])([O-])OO.O=P([O-])([O-])OO.O=P([O-])([O-])OO.O=P([O-])([O-])OO.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of pentacalcium;hydroxy phosphate?
The InChIKey is SSJSQECQQTWRNR-UHFFFAOYSA-D. The full InChI is InChI=1S/5Ca.5H3O5P/c;;;;;5*1-5-6(2,3)4/h;;;;;5*1H,(H2,2,3,4)/q5*+2;;;;;/p-10.
What are the key properties of pentacalcium;hydroxy phosphate?
pentacalcium;hydroxy phosphate has a molecular weight of 760.28 g/mol, XLogP of -10.38, 5 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for pentacalcium;hydroxy phosphate is sourced from PubChem (CID 23186977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).