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

C4H18NNaO10P2 — CID 23681107

IUPACsodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate
SMILESNCCCC(O)(P(=O)([O-])O)P(=O)(O)O.O.O.O.[Na+]
InChIInChI=1S/C4H13NO7P2.Na.3H2O/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);;3*1H2/q;+1;;;/p-1
InChIKeyDCSBSVSZJRSITC-UHFFFAOYSA-M
MW325.12 g/mol
LogP-7.38
Rot. Bonds5

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

sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate (PubChem CID 23681107) has the molecular formula C4H18NNaO10P2 and a molecular weight of 325.12 g/mol. Its IUPAC name is sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate.

Molecular Properties

Compound Namesodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate
PubChem CID23681107
Molecular FormulaC4H18NNaO10P2
Molecular Weight325.12 g/mol
Exact Mass325.03
IUPAC Namesodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate
SMILESNCCCC(O)(P(=O)([O-])O)P(=O)(O)O.O.O.O.[Na+]
InChIInChI=1S/C4H13NO7P2.Na.3H2O/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);;3*1H2/q;+1;;;/p-1
InChIKeyDCSBSVSZJRSITC-UHFFFAOYSA-M
XLogP-7.38
TPSA258.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 5-7.38
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;trihydrate?
The IUPAC name of sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate (CID 23681107) is sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate.
What is the SMILES notation for sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate?
The canonical SMILES for sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate is NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.O.O.O.[Na+].
What is the InChIKey of sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate?
The InChIKey is DCSBSVSZJRSITC-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H13NO7P2.Na.3H2O/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);;3*1H2/q;+1;;;/p-1.
What are the key properties of sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate?
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate has a molecular weight of 325.12 g/mol, XLogP of -7.38, 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;trihydrate is sourced from PubChem (CID 23681107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).