nonacalcium;trisodium;heptaphosphate

Ca9Na3O28P7 — CID 173013514

IUPACnonacalcium;trisodium;heptaphosphate
SMILESO=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Na+].[Na+].[Na+]
InChIInChI=1S/9Ca.3Na.7H3O4P/c;;;;;;;;;;;;7*1-5(2,3)4/h;;;;;;;;;;;;7*(H3,1,2,3,4)/q9*+2;3*+1;;;;;;;/p-21
InChIKeyGGGDYCLJCIUFEQ-UHFFFAOYSA-A
MW1094.46 g/mol
LogP-32.19
Rot. Bonds

About nonacalcium;trisodium;heptaphosphate

nonacalcium;trisodium;heptaphosphate (PubChem CID 173013514) has the molecular formula Ca9Na3O28P7 and a molecular weight of 1094.46 g/mol. Its IUPAC name is nonacalcium;trisodium;heptaphosphate.

Molecular Properties

Compound Namenonacalcium;trisodium;heptaphosphate
PubChem CID173013514
Molecular FormulaCa9Na3O28P7
Molecular Weight1094.46 g/mol
Exact Mass1093.31
IUPAC Namenonacalcium;trisodium;heptaphosphate
SMILESO=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Na+].[Na+].[Na+]
InChIInChI=1S/9Ca.3Na.7H3O4P/c;;;;;;;;;;;;7*1-5(2,3)4/h;;;;;;;;;;;;7*(H3,1,2,3,4)/q9*+2;3*+1;;;;;;;/p-21
InChIKeyGGGDYCLJCIUFEQ-UHFFFAOYSA-A
XLogP-32.19
TPSA603.75 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.46
LogP ≤ 5-32.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze nonacalcium;trisodium;heptaphosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

molybdenum diphosphate
CID 22395595
sodium phosphate
CID 21225609
pentacalcium;phosphate
CID 23104844
heptasodium;phosphate
CID 159686031
calcium;sodium;iron(2+);manganese(2+);phosphate
CID 22287648
tricalcium;fluoride;phosphate
CID 157125921
sodium;tin(4+);phosphate
CID 160930212
trisodium;phosphate;dodecahydrate
CID 516998
molybdenum;tris(vanadium);undecaphosphate
CID 18374020
octacalcium;phosphate;pentahydrate
CID 22051766
tricalcium;silver;phosphate
CID 161015169
azanium;sodium;phosphate
CID 22506365

Frequently Asked Questions

What is the IUPAC name of nonacalcium;trisodium;heptaphosphate?
The IUPAC name of nonacalcium;trisodium;heptaphosphate (CID 173013514) is nonacalcium;trisodium;heptaphosphate.
What is the SMILES notation for nonacalcium;trisodium;heptaphosphate?
The canonical SMILES for nonacalcium;trisodium;heptaphosphate is O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Na+].[Na+].[Na+].
What is the InChIKey of nonacalcium;trisodium;heptaphosphate?
The InChIKey is GGGDYCLJCIUFEQ-UHFFFAOYSA-A. The full InChI is InChI=1S/9Ca.3Na.7H3O4P/c;;;;;;;;;;;;7*1-5(2,3)4/h;;;;;;;;;;;;7*(H3,1,2,3,4)/q9*+2;3*+1;;;;;;;/p-21.
What are the key properties of nonacalcium;trisodium;heptaphosphate?
nonacalcium;trisodium;heptaphosphate has a molecular weight of 1094.46 g/mol, XLogP of -32.19, 0 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for nonacalcium;trisodium;heptaphosphate is sourced from PubChem (CID 173013514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).