pentacalcium;hydroxide;triphosphate

HCa5O13P3 — CID 14781

IUPACpentacalcium;hydroxide;triphosphate
SMILESO=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[OH-]
InChIInChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10
InChIKeyXYJRXVWERLGGKC-UHFFFAOYSA-D
MW502.31 g/mol
LogP-10.55
Rot. Bonds

About pentacalcium;hydroxide;triphosphate

pentacalcium;hydroxide;triphosphate (PubChem CID 14781) has the molecular formula HCa5O13P3 and a molecular weight of 502.31 g/mol. Its IUPAC name is pentacalcium;hydroxide;triphosphate.

Molecular Properties

Compound Namepentacalcium;hydroxide;triphosphate
PubChem CID14781
Molecular FormulaHCa5O13P3
Molecular Weight502.31 g/mol
Exact Mass501.68
IUPAC Namepentacalcium;hydroxide;triphosphate
SMILESO=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[OH-]
InChIInChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10
InChIKeyXYJRXVWERLGGKC-UHFFFAOYSA-D
XLogP-10.55
TPSA288.75 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.31
LogP ≤ 5-10.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Tricalcium Phosphate
CID 24456
Calcium Dihydrogen Phosphate
CID 24454
Monocalcium phosphate monohydrate
CID 10198893
Calcium dihydrogen pyrophosphate
CID 56842605
Crandallite
CID 71300854
Calcium hydroxide phosphate (Ca5(OH)(PO4)3)
CID 57369541
Superphosphate
CID 24846366
Phosphinic acid, calcium salt
CID 15806572
Octacalcium phosphate
CID 123896
Calcium Pyrophosphate Dihydrate
CID 20037008
Calcium phosphate monohydrate
CID 46908547
Calcium pyrophosphate hydrate
CID 71310522

Frequently Asked Questions

What is the IUPAC name of pentacalcium;hydroxide;triphosphate?
The IUPAC name of pentacalcium;hydroxide;triphosphate (CID 14781) is pentacalcium;hydroxide;triphosphate.
What is the SMILES notation for pentacalcium;hydroxide;triphosphate?
The canonical SMILES for pentacalcium;hydroxide;triphosphate is O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[OH-].
What is the InChIKey of pentacalcium;hydroxide;triphosphate?
The InChIKey is XYJRXVWERLGGKC-UHFFFAOYSA-D. The full InChI is InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10.
What are the key properties of pentacalcium;hydroxide;triphosphate?
pentacalcium;hydroxide;triphosphate has a molecular weight of 502.31 g/mol, XLogP of -10.55, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for pentacalcium;hydroxide;triphosphate is sourced from PubChem (CID 14781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).