tricalcium;1,1-dihydroxypropan-2-one;diphosphate

C3H6Ca3O11P2 — CID 159230543

IUPACtricalcium;1,1-dihydroxypropan-2-one;diphosphate
SMILESCC(=O)C(O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/C3H6O3.3Ca.2H3O4P/c1-2(4)3(5)6;;;;2*1-5(2,3)4/h3,5-6H,1H3;;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6
InChIKeyKSVNOVLSNDOBPT-UHFFFAOYSA-H
MW400.25 g/mol
LogP-7.91
Rot. Bonds1

About tricalcium;1,1-dihydroxypropan-2-one;diphosphate

tricalcium;1,1-dihydroxypropan-2-one;diphosphate (PubChem CID 159230543) has the molecular formula C3H6Ca3O11P2 and a molecular weight of 400.25 g/mol. Its IUPAC name is tricalcium;1,1-dihydroxypropan-2-one;diphosphate.

Molecular Properties

Compound Nametricalcium;1,1-dihydroxypropan-2-one;diphosphate
PubChem CID159230543
Molecular FormulaC3H6Ca3O11P2
Molecular Weight400.25 g/mol
Exact Mass399.83
IUPAC Nametricalcium;1,1-dihydroxypropan-2-one;diphosphate
SMILESCC(=O)C(O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/C3H6O3.3Ca.2H3O4P/c1-2(4)3(5)6;;;;2*1-5(2,3)4/h3,5-6H,1H3;;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6
InChIKeyKSVNOVLSNDOBPT-UHFFFAOYSA-H
XLogP-7.91
TPSA230.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.25
LogP ≤ 5-7.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(1,1-dihydroxypropan-2-one);phosphoric acid
CID 87667441
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1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid
CID 88683784
tricalcium;carbonic acid;diphosphate
CID 173377819
calcium;acetic acid;hydrogen phosphate
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pentacalcium;phosphate
CID 23104844
molybdenum diphosphate
CID 22395595
calcium;cerium(3+);carbonate;phosphate
CID 175169837
tricalcium;carbonate;fluoride;phosphate
CID 11437835
calcium;magnesium;carbonate;phosphate
CID 21293796
dicalcium;sodium;carbonate;phosphate
CID 172753689

Frequently Asked Questions

What is the IUPAC name of tricalcium;1,1-dihydroxypropan-2-one;diphosphate?
The IUPAC name of tricalcium;1,1-dihydroxypropan-2-one;diphosphate (CID 159230543) is tricalcium;1,1-dihydroxypropan-2-one;diphosphate.
What is the SMILES notation for tricalcium;1,1-dihydroxypropan-2-one;diphosphate?
The canonical SMILES for tricalcium;1,1-dihydroxypropan-2-one;diphosphate is CC(=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;1,1-dihydroxypropan-2-one;diphosphate?
The InChIKey is KSVNOVLSNDOBPT-UHFFFAOYSA-H. The full InChI is InChI=1S/C3H6O3.3Ca.2H3O4P/c1-2(4)3(5)6;;;;2*1-5(2,3)4/h3,5-6H,1H3;;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6.
What are the key properties of tricalcium;1,1-dihydroxypropan-2-one;diphosphate?
tricalcium;1,1-dihydroxypropan-2-one;diphosphate has a molecular weight of 400.25 g/mol, XLogP of -7.91, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;1,1-dihydroxypropan-2-one;diphosphate is sourced from PubChem (CID 159230543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).