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

C4H12NNaO7P2 — CID 16760285

IUPACsodium (4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate
SMILESNCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
InChIInChI=1S/C4H13NO7P2.Na/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);/q;+1/p-1
InChIKeyCAKRAHQRJGUPIG-UHFFFAOYSA-M
MW271.08 g/mol
LogP-4.90
Rot. Bonds5

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

sodium (4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate (PubChem CID 16760285) has the molecular formula C4H12NNaO7P2 and a molecular weight of 271.08 g/mol. Its IUPAC name is sodium (4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate.

Molecular Properties

Compound Namesodium (4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate
PubChem CID16760285
Molecular FormulaC4H12NNaO7P2
Molecular Weight271.08 g/mol
Exact Mass271.00
IUPAC Namesodium (4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate
SMILESNCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
InChIInChI=1S/C4H13NO7P2.Na/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);/q;+1/p-1
InChIKeyCAKRAHQRJGUPIG-UHFFFAOYSA-M
XLogP-4.90
TPSA164.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 5-4.90
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?
The IUPAC name of sodium (4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate (CID 16760285) is sodium (4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate.
What is the SMILES notation for sodium (4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate?
The canonical SMILES for sodium (4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate is NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+].
What is the InChIKey of sodium (4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate?
The InChIKey is CAKRAHQRJGUPIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H13NO7P2.Na/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);/q;+1/p-1.
What are the key properties of sodium (4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate?
sodium (4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate has a molecular weight of 271.08 g/mol, XLogP of -4.90, 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 is sourced from PubChem (CID 16760285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).