trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate

H25Na3O19P2 — CID 158298234

IUPACtrisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O=P([O-])([O-])OP(=O)([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/3Na.H4O7P2.12H2O/c;;;1-8(2,3)7-9(4,5)6;;;;;;;;;;;;/h;;;(H2,1,2,3)(H2,4,5,6);12*1H2/q3*+1;;;;;;;;;;;;;/p-3
InChIKeyGMEGUJNOBSUPSL-UHFFFAOYSA-K
MW460.10 g/mol
LogP-21.59
Rot. Bonds2

About trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate

trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate (PubChem CID 158298234) has the molecular formula H25Na3O19P2 and a molecular weight of 460.10 g/mol. Its IUPAC name is trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate.

Molecular Properties

Compound Nametrisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate
PubChem CID158298234
Molecular FormulaH25Na3O19P2
Molecular Weight460.10 g/mol
Exact Mass460.02
IUPAC Nametrisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O=P([O-])([O-])OP(=O)([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/3Na.H4O7P2.12H2O/c;;;1-8(2,3)7-9(4,5)6;;;;;;;;;;;;/h;;;(H2,1,2,3)(H2,4,5,6);12*1H2/q3*+1;;;;;;;;;;;;;/p-3
InChIKeyGMEGUJNOBSUPSL-UHFFFAOYSA-K
XLogP-21.59
TPSA510.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.10
LogP ≤ 5-21.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;hydron;[hydroxy(oxido)phosphoryl] phosphate
CID 173017843
lithium;[hydroxy(oxido)phosphoryl] phosphate;iron(2+);phosphoric acid
CID 174059070
chromium(3+);[hydroxy(oxido)phosphoryl] phosphate;phosphono dihydrogen phosphate
CID 175898917
sodium;azane;phosphono hydrogen phosphate;tetrahydrate
CID 174651313
phosphonato phosphate;decahydrate
CID 22385493
[hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine
CID 162367976
phosphono phosphate
CID 57345951
disodium;iron(2+);phosphonato phosphate;phosphoric acid
CID 175805156
chloranium;antimony(3+);[[hydroxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate;phosphane
CID 172781589
phosphonato phosphate;bis(tin(2+));hydrate
CID 91886673
dizinc;phosphonato phosphate;dihydrate
CID 173452839
copper(1+);phosphonato phosphate;trihydrate
CID 18328454

Frequently Asked Questions

What is the IUPAC name of trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate?
The IUPAC name of trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate (CID 158298234) is trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate.
What is the SMILES notation for trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate?
The canonical SMILES for trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O=P([O-])([O-])OP(=O)([O-])O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate?
The InChIKey is GMEGUJNOBSUPSL-UHFFFAOYSA-K. The full InChI is InChI=1S/3Na.H4O7P2.12H2O/c;;;1-8(2,3)7-9(4,5)6;;;;;;;;;;;;/h;;;(H2,1,2,3)(H2,4,5,6);12*1H2/q3*+1;;;;;;;;;;;;;/p-3.
What are the key properties of trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate?
trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate has a molecular weight of 460.10 g/mol, XLogP of -21.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate is sourced from PubChem (CID 158298234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).