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

C7H16NNaO10P2 — CID 45114147

IUPACsodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate
SMILESO.O.O.O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+]
InChIInChI=1S/C7H11NO7P2.Na.3H2O/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);;3*1H2/q;+1;;;/p-1
InChIKeyBUEFFQAULCECBA-UHFFFAOYSA-M
MW359.14 g/mol
LogP-6.48
Rot. Bonds4

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

sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate (PubChem CID 45114147) has the molecular formula C7H16NNaO10P2 and a molecular weight of 359.14 g/mol. Its IUPAC name is sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate.

Molecular Properties

Compound Namesodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate
PubChem CID45114147
Molecular FormulaC7H16NNaO10P2
Molecular Weight359.14 g/mol
Exact Mass359.01
IUPAC Namesodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate
SMILESO.O.O.O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+]
InChIInChI=1S/C7H11NO7P2.Na.3H2O/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);;3*1H2/q;+1;;;/p-1
InChIKeyBUEFFQAULCECBA-UHFFFAOYSA-M
XLogP-6.48
TPSA245.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.14
LogP ≤ 5-6.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid;2-(morpholin-4-ylamino)ethanol
CID 11270329
[1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid
CID 19776429
1,1,2-tripyridin-3-ylethanol
CID 57425683
2-cyclopropyl-1-pyridin-3-ylpropan-2-ol
CID 104735640
1,1-dimethoxy-2-methyl-3-pyridin-3-ylpropan-2-ol
CID 104735758
3-(2,2-dimethylpropyl)pyridine;methane
CID 160666805
(1-amino-2-pyridin-3-ylethyl)phosphonic acid
CID 15083562
2-cyclohexyl-1-pyridin-3-ylpropan-2-ol
CID 114795036
1,1-bis(4-fluorophenyl)-2-pyridin-3-ylethanol
CID 23036417
1-amino-3,3-dimethyl-2-(pyridin-3-ylmethyl)butan-2-ol
CID 104735827
CID 86752306
CID 86752306
3-ethylpyridine
CID 10823

Frequently Asked Questions

What is the IUPAC name of sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate?
The IUPAC name of sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate (CID 45114147) is sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate.
What is the SMILES notation for sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate?
The canonical SMILES for sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate is O.O.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;trihydrate?
The InChIKey is BUEFFQAULCECBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11NO7P2.Na.3H2O/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);;3*1H2/q;+1;;;/p-1.
What are the key properties of sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate?
sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate has a molecular weight of 359.14 g/mol, XLogP of -6.48, 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;trihydrate is sourced from PubChem (CID 45114147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).