sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate

C7H12NNaO8P2 — CID 23709605

IUPACsodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate
SMILESO.O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+]
InChIInChI=1S/C7H11NO7P2.Na.H2O/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;;/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);;1H2/q;+1;/p-1
InChIKeyKLQNARDFMJRXSF-UHFFFAOYSA-M
MW323.11 g/mol
LogP-4.83
Rot. Bonds4

About sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate

sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate (PubChem CID 23709605) has the molecular formula C7H12NNaO8P2 and a molecular weight of 323.11 g/mol. Its IUPAC name is sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate.

Molecular Properties

Compound Namesodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate
PubChem CID23709605
Molecular FormulaC7H12NNaO8P2
Molecular Weight323.11 g/mol
Exact Mass322.99
IUPAC Namesodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate
SMILESO.O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+]
InChIInChI=1S/C7H11NO7P2.Na.H2O/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;;/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);;1H2/q;+1;/p-1
InChIKeyKLQNARDFMJRXSF-UHFFFAOYSA-M
XLogP-4.83
TPSA182.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 5-4.83
H-Bond Donors ≤ 54
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 sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate?
The IUPAC name of sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate (CID 23709605) is sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate.
What is the SMILES notation for sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate?
The canonical SMILES for sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate is O.O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+].
What is the InChIKey of sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate?
The InChIKey is KLQNARDFMJRXSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11NO7P2.Na.H2O/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;;/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);;1H2/q;+1;/p-1.
What are the key properties of sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate?
sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate has a molecular weight of 323.11 g/mol, XLogP of -4.83, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;hydrate is sourced from PubChem (CID 23709605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).