tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate

Ca4O10P3+3 — CID 161067553

IUPACtetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/4Ca.H5O10P3/c;;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q4*+2;/p-5
InChIKeyUEFNFNYUZUHVRI-UHFFFAOYSA-I
MW413.22 g/mol
LogP-5.38
Rot. Bonds4

About tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate

tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate (PubChem CID 161067553) has the molecular formula Ca4O10P3+3 and a molecular weight of 413.22 g/mol. Its IUPAC name is tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate.

Molecular Properties

Compound Nametetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate
PubChem CID161067553
Molecular FormulaCa4O10P3+3
Molecular Weight413.22 g/mol
Exact Mass412.72
IUPAC Nametetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/4Ca.H5O10P3/c;;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q4*+2;/p-5
InChIKeyUEFNFNYUZUHVRI-UHFFFAOYSA-I
XLogP-5.38
TPSA184.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 5-5.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

aluminum;lead(2+);[oxido(phosphonatooxy)phosphoryl] phosphate
CID 174925900
carbanylium;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 159968116
pentapotassium;methane;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 173412939
pentapotassium;sodium;[oxido(phosphonatooxy)phosphoryl] phosphate;chloride
CID 173238390
tetrapotassium;disodium;[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl] phosphate
CID 174864856
heptaaluminum;tris([oxido-[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphate)
CID 160593354
pentapotassium;hydrogen peroxide;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 11583874
pentaazanium;hydrogen peroxide;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 11523702
trilithium;neodymium(3+);[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl] phosphate
CID 173241012
tetraazanium;methylazanium;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 91516150
fluoro-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
CID 23418477
pentacalcium;phosphonato phosphate;diphosphate
CID 53348419

Frequently Asked Questions

What is the IUPAC name of tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate?
The IUPAC name of tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate (CID 161067553) is tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate.
What is the SMILES notation for tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate?
The canonical SMILES for tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate is O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate?
The InChIKey is UEFNFNYUZUHVRI-UHFFFAOYSA-I. The full InChI is InChI=1S/4Ca.H5O10P3/c;;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q4*+2;/p-5.
What are the key properties of tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate?
tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate has a molecular weight of 413.22 g/mol, XLogP of -5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate is sourced from PubChem (CID 161067553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).