[4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate

C4H12NO7P2- — CID 10131134

IUPAC[4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate
SMILES[NH3+]CCCC(O)(P(=O)([O-])O)P(=O)([O-])O
InChIInChI=1S/C4H13NO7P2/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)/p-1
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-M
MW248.09 g/mol
LogP-3.25
Rot. Bonds5

About [4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate

[4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate (PubChem CID 10131134) has the molecular formula C4H12NO7P2- and a molecular weight of 248.09 g/mol. Its IUPAC name is [4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate
PubChem CID10131134
Molecular FormulaC4H12NO7P2-
Molecular Weight248.09 g/mol
Exact Mass248.01
IUPAC Name[4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate
SMILES[NH3+]CCCC(O)(P(=O)([O-])O)P(=O)([O-])O
InChIInChI=1S/C4H13NO7P2/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)/p-1
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-M
XLogP-3.25
TPSA168.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 5-3.25
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 [4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate?
The IUPAC name of [4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate (CID 10131134) is [4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate.
What is the SMILES notation for [4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate?
The canonical SMILES for [4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate is [NH3+]CCCC(O)(P(=O)([O-])O)P(=O)([O-])O.
What is the InChIKey of [4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate?
The InChIKey is OGSPWJRAVKPPFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H13NO7P2/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)/p-1.
What are the key properties of [4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate?
[4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate has a molecular weight of 248.09 g/mol, XLogP of -3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]butyl]-hydroxyphosphinate is sourced from PubChem (CID 10131134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).