sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate

C4H14NNaO8P2 — CID 23700496

IUPACsodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate
SMILESNCCCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+]
InChIInChI=1S/C4H13NO7P2.Na.H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;1H2/q;+1;/p-1
InChIKeyDUYCFMAOEDAKDN-UHFFFAOYSA-M
MW289.09 g/mol
LogP-5.73
Rot. Bonds5

About sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate

sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate (PubChem CID 23700496) has the molecular formula C4H14NNaO8P2 and a molecular weight of 289.09 g/mol. Its IUPAC name is sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate.

Molecular Properties

Compound Namesodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate
PubChem CID23700496
Molecular FormulaC4H14NNaO8P2
Molecular Weight289.09 g/mol
Exact Mass289.01
IUPAC Namesodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate
SMILESNCCCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+]
InChIInChI=1S/C4H13NO7P2.Na.H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;1H2/q;+1;/p-1
InChIKeyDUYCFMAOEDAKDN-UHFFFAOYSA-M
XLogP-5.73
TPSA195.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 5-5.73
H-Bond Donors ≤ 55
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;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate?
The IUPAC name of sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate (CID 23700496) is sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate.
What is the SMILES notation for sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate?
The canonical SMILES for sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate is NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+].
What is the InChIKey of sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate?
The InChIKey is DUYCFMAOEDAKDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H13NO7P2.Na.H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;1H2/q;+1;/p-1.
What are the key properties of sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate?
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate has a molecular weight of 289.09 g/mol, XLogP of -5.73, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;hydrate is sourced from PubChem (CID 23700496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).