calcium [hydroxy(oxido)phosphoryl] hydrogen phosphate

H2CaO7P2 — CID 56842605

IUPACcalcium [hydroxy(oxido)phosphoryl] hydrogen phosphate
SMILESO=P([O-])(O)OP(=O)([O-])O.[Ca+2]
InChIInChI=1S/Ca.H4O7P2/c;1-8(2,3)7-9(4,5)6/h;(H2,1,2,3)(H2,4,5,6)/q+2;/p-2
InChIKeyVEJCUEBBRSCJRP-UHFFFAOYSA-L
MW216.03 g/mol
LogP-2.46
Rot. Bonds2

About calcium [hydroxy(oxido)phosphoryl] hydrogen phosphate

calcium [hydroxy(oxido)phosphoryl] hydrogen phosphate (PubChem CID 56842605) has the molecular formula H2CaO7P2 and a molecular weight of 216.03 g/mol. Its IUPAC name is calcium [hydroxy(oxido)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Namecalcium [hydroxy(oxido)phosphoryl] hydrogen phosphate
PubChem CID56842605
Molecular FormulaH2CaO7P2
Molecular Weight216.03 g/mol
Exact Mass215.89
IUPAC Namecalcium [hydroxy(oxido)phosphoryl] hydrogen phosphate
SMILESO=P([O-])(O)OP(=O)([O-])O.[Ca+2]
InChIInChI=1S/Ca.H4O7P2/c;1-8(2,3)7-9(4,5)6/h;(H2,1,2,3)(H2,4,5,6)/q+2;/p-2
InChIKeyVEJCUEBBRSCJRP-UHFFFAOYSA-L
XLogP-2.46
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.03
LogP ≤ 5-2.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium [hydroxy(oxido)phosphoryl] hydrogen phosphate?
The IUPAC name of calcium [hydroxy(oxido)phosphoryl] hydrogen phosphate (CID 56842605) is calcium [hydroxy(oxido)phosphoryl] hydrogen phosphate.
What is the SMILES notation for calcium [hydroxy(oxido)phosphoryl] hydrogen phosphate?
The canonical SMILES for calcium [hydroxy(oxido)phosphoryl] hydrogen phosphate is O=P([O-])(O)OP(=O)([O-])O.[Ca+2].
What is the InChIKey of calcium [hydroxy(oxido)phosphoryl] hydrogen phosphate?
The InChIKey is VEJCUEBBRSCJRP-UHFFFAOYSA-L. The full InChI is InChI=1S/Ca.H4O7P2/c;1-8(2,3)7-9(4,5)6/h;(H2,1,2,3)(H2,4,5,6)/q+2;/p-2.
What are the key properties of calcium [hydroxy(oxido)phosphoryl] hydrogen phosphate?
calcium [hydroxy(oxido)phosphoryl] hydrogen phosphate has a molecular weight of 216.03 g/mol, XLogP of -2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium [hydroxy(oxido)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 56842605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).