trisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid

C11H23NNa3O7P2S+ — CID 173330060

IUPACtrisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid
SMILESO=P(O)(O)C(O)CCCCCSc1ccccn1.O=[P+](O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C11H18NO4PS.3Na.HO3P.3H/c13-11(17(14,15)16)7-2-1-5-9-18-10-6-3-4-8-12-10;;;;1-4(2)3;;;/h3-4,6,8,11,13H,1-2,5,7,9H2,(H2,14,15,16);;;;(H-,1,2,3);;;/q;3*+1;;3*-1/p+1
InChIKeyCRFHKGPIQNYZGZ-UHFFFAOYSA-O
MW444.29 g/mol
LogP-6.79
Rot. Bonds8

About trisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid

trisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid (PubChem CID 173330060) has the molecular formula C11H23NNa3O7P2S+ and a molecular weight of 444.29 g/mol. Its IUPAC name is trisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid.

Molecular Properties

Compound Nametrisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid
PubChem CID173330060
Molecular FormulaC11H23NNa3O7P2S+
Molecular Weight444.29 g/mol
Exact Mass444.04
IUPAC Nametrisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid
SMILESO=P(O)(O)C(O)CCCCCSc1ccccn1.O=[P+](O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C11H18NO4PS.3Na.HO3P.3H/c13-11(17(14,15)16)7-2-1-5-9-18-10-6-3-4-8-12-10;;;;1-4(2)3;;;/h3-4,6,8,11,13H,1-2,5,7,9H2,(H2,14,15,16);;;;(H-,1,2,3);;;/q;3*+1;;3*-1/p+1
InChIKeyCRFHKGPIQNYZGZ-UHFFFAOYSA-O
XLogP-6.79
TPSA148.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 5-6.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid?
The IUPAC name of trisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid (CID 173330060) is trisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid.
What is the SMILES notation for trisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid?
The canonical SMILES for trisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid is O=P(O)(O)C(O)CCCCCSc1ccccn1.O=[P+](O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid?
The InChIKey is CRFHKGPIQNYZGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18NO4PS.3Na.HO3P.3H/c13-11(17(14,15)16)7-2-1-5-9-18-10-6-3-4-8-12-10;;;;1-4(2)3;;;/h3-4,6,8,11,13H,1-2,5,7,9H2,(H2,14,15,16);;;;(H-,1,2,3);;;/q;3*+1;;3*-1/p+1.
What are the key properties of trisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid?
trisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid has a molecular weight of 444.29 g/mol, XLogP of -6.79, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;dihydroxy(oxo)phosphanium;hydride;(1-hydroxy-6-pyridin-2-ylsulfanylhexyl)phosphonic acid is sourced from PubChem (CID 173330060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).