tricalcium;diphosphate;hydrate

H2Ca3O9P2 — CID 46908547

IUPACtricalcium;diphosphate;hydrate
SMILESO.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/3Ca.2H3O4P.H2O/c;;;2*1-5(2,3)4;/h;;;2*(H3,1,2,3,4);1H2/q3*+2;;;/p-6
InChIKeyVQNBUJAEBQLLKU-UHFFFAOYSA-H
MW328.19 g/mol
LogP-7.62
Rot. Bonds

About tricalcium;diphosphate;hydrate

tricalcium;diphosphate;hydrate (PubChem CID 46908547) has the molecular formula H2Ca3O9P2 and a molecular weight of 328.19 g/mol. Its IUPAC name is tricalcium;diphosphate;hydrate.

Molecular Properties

Compound Nametricalcium;diphosphate;hydrate
PubChem CID46908547
Molecular FormulaH2Ca3O9P2
Molecular Weight328.19 g/mol
Exact Mass327.81
IUPAC Nametricalcium;diphosphate;hydrate
SMILESO.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/3Ca.2H3O4P.H2O/c;;;2*1-5(2,3)4;/h;;;2*(H3,1,2,3,4);1H2/q3*+2;;;/p-6
InChIKeyVQNBUJAEBQLLKU-UHFFFAOYSA-H
XLogP-7.62
TPSA204.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 5-7.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tricalcium;diphosphate;hydrate?
The IUPAC name of tricalcium;diphosphate;hydrate (CID 46908547) is tricalcium;diphosphate;hydrate.
What is the SMILES notation for tricalcium;diphosphate;hydrate?
The canonical SMILES for tricalcium;diphosphate;hydrate is O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tricalcium;diphosphate;hydrate?
The InChIKey is VQNBUJAEBQLLKU-UHFFFAOYSA-H. The full InChI is InChI=1S/3Ca.2H3O4P.H2O/c;;;2*1-5(2,3)4;/h;;;2*(H3,1,2,3,4);1H2/q3*+2;;;/p-6.
What are the key properties of tricalcium;diphosphate;hydrate?
tricalcium;diphosphate;hydrate has a molecular weight of 328.19 g/mol, XLogP of -7.62, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;diphosphate;hydrate is sourced from PubChem (CID 46908547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).