tricalcium;carbonic acid;diphosphate

C2H4Ca3O14P2 — CID 173377819

IUPACtricalcium;carbonic acid;diphosphate
SMILESO=C(O)O.O=C(O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2CH2O3.3Ca.2H3O4P/c2*2-1(3)4;;;;2*1-5(2,3)4/h2*(H2,2,3,4);;;;2*(H3,1,2,3,4)/q;;3*+2;;/p-6
InChIKeyZGKZQHLCJGBWHP-UHFFFAOYSA-H
MW434.22 g/mol
LogP-6.35
Rot. Bonds

About tricalcium;carbonic acid;diphosphate

tricalcium;carbonic acid;diphosphate (PubChem CID 173377819) has the molecular formula C2H4Ca3O14P2 and a molecular weight of 434.22 g/mol. Its IUPAC name is tricalcium;carbonic acid;diphosphate.

Molecular Properties

Compound Nametricalcium;carbonic acid;diphosphate
PubChem CID173377819
Molecular FormulaC2H4Ca3O14P2
Molecular Weight434.22 g/mol
Exact Mass433.80
IUPAC Nametricalcium;carbonic acid;diphosphate
SMILESO=C(O)O.O=C(O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2CH2O3.3Ca.2H3O4P/c2*2-1(3)4;;;;2*1-5(2,3)4/h2*(H2,2,3,4);;;;2*(H3,1,2,3,4)/q;;3*+2;;/p-6
InChIKeyZGKZQHLCJGBWHP-UHFFFAOYSA-H
XLogP-6.35
TPSA287.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.22
LogP ≤ 5-6.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 175564930
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trisodium;hydrogen peroxide;phosphate
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pentacalcium;phosphate
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molybdenum diphosphate
CID 22395595
calcium;cerium(3+);carbonate;phosphate
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calcium;magnesium;carbonate;phosphate
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tricalcium;carbonate;fluoride;phosphate
CID 11437835
dicalcium;sodium;carbonate;phosphate
CID 172753689
trisodium;carbonic acid;sulfuric acid;phosphate
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triacontacalcium;phosphoric acid;icosaphosphate
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Frequently Asked Questions

What is the IUPAC name of tricalcium;carbonic acid;diphosphate?
The IUPAC name of tricalcium;carbonic acid;diphosphate (CID 173377819) is tricalcium;carbonic acid;diphosphate.
What is the SMILES notation for tricalcium;carbonic acid;diphosphate?
The canonical SMILES for tricalcium;carbonic acid;diphosphate is O=C(O)O.O=C(O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tricalcium;carbonic acid;diphosphate?
The InChIKey is ZGKZQHLCJGBWHP-UHFFFAOYSA-H. The full InChI is InChI=1S/2CH2O3.3Ca.2H3O4P/c2*2-1(3)4;;;;2*1-5(2,3)4/h2*(H2,2,3,4);;;;2*(H3,1,2,3,4)/q;;3*+2;;/p-6.
What are the key properties of tricalcium;carbonic acid;diphosphate?
tricalcium;carbonic acid;diphosphate has a molecular weight of 434.22 g/mol, XLogP of -6.35, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;carbonic acid;diphosphate is sourced from PubChem (CID 173377819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).