pentacalcium;phosphonato phosphate;diphosphate

Ca5O15P4 — CID 53348419

IUPACpentacalcium;phosphonato phosphate;diphosphate
SMILESO=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/5Ca.H4O7P2.2H3O4P/c;;;;;1-8(2,3)7-9(4,5)6;2*1-5(2,3)4/h;;;;;(H2,1,2,3)(H2,4,5,6);2*(H3,1,2,3,4)/q5*+2;;;/p-10
InChIKeyPUYLVDYSKCRKHK-UHFFFAOYSA-D
MW564.27 g/mol
LogP-10.89
Rot. Bonds2

About pentacalcium;phosphonato phosphate;diphosphate

pentacalcium;phosphonato phosphate;diphosphate (PubChem CID 53348419) has the molecular formula Ca5O15P4 and a molecular weight of 564.27 g/mol. Its IUPAC name is pentacalcium;phosphonato phosphate;diphosphate.

Molecular Properties

Compound Namepentacalcium;phosphonato phosphate;diphosphate
PubChem CID53348419
Molecular FormulaCa5O15P4
Molecular Weight564.27 g/mol
Exact Mass563.63
IUPAC Namepentacalcium;phosphonato phosphate;diphosphate
SMILESO=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/5Ca.H4O7P2.2H3O4P/c;;;;;1-8(2,3)7-9(4,5)6;2*1-5(2,3)4/h;;;;;(H2,1,2,3)(H2,4,5,6);2*(H3,1,2,3,4)/q5*+2;;;/p-10
InChIKeyPUYLVDYSKCRKHK-UHFFFAOYSA-D
XLogP-10.89
TPSA308.11 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.27
LogP ≤ 5-10.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

calcium;strontium;phosphonato phosphate
CID 22266905
phosphonato phosphate
CID 644102
copper;disodium;phosphonato phosphate
CID 173106560
tetrakis(cobalt(3+));phosphonato phosphate
CID 159266783
phosphonato phosphate;decahydrate
CID 22385493
phosphonato phosphate;bis(titanium(4+))
CID 158284224
tetrapotassium;tetrasodium;phosphonato phosphate
CID 19872331
pentasodium;phosphonato phosphate;hydroxide
CID 158792062
heptasodium;tetrakis(iron(3+));phosphonato phosphate
CID 56846460
mercury;phosphonato phosphate
CID 157352193
sodium;chromium(3+);phosphonato phosphate
CID 159071425
pentasodium;phosphonato phosphate;fluoride
CID 23202687

Frequently Asked Questions

What is the IUPAC name of pentacalcium;phosphonato phosphate;diphosphate?
The IUPAC name of pentacalcium;phosphonato phosphate;diphosphate (CID 53348419) is pentacalcium;phosphonato phosphate;diphosphate.
What is the SMILES notation for pentacalcium;phosphonato phosphate;diphosphate?
The canonical SMILES for pentacalcium;phosphonato phosphate;diphosphate is O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of pentacalcium;phosphonato phosphate;diphosphate?
The InChIKey is PUYLVDYSKCRKHK-UHFFFAOYSA-D. The full InChI is InChI=1S/5Ca.H4O7P2.2H3O4P/c;;;;;1-8(2,3)7-9(4,5)6;2*1-5(2,3)4/h;;;;;(H2,1,2,3)(H2,4,5,6);2*(H3,1,2,3,4)/q5*+2;;;/p-10.
What are the key properties of pentacalcium;phosphonato phosphate;diphosphate?
pentacalcium;phosphonato phosphate;diphosphate has a molecular weight of 564.27 g/mol, XLogP of -10.89, 2 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for pentacalcium;phosphonato phosphate;diphosphate is sourced from PubChem (CID 53348419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).