sodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid

C3H11NNaO7P2+ — CID 10236235

IUPACsodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid
SMILESNCCC(O)(P(=O)(O)O)P(=O)(O)O.[Na+]
InChIInChI=1S/C3H11NO7P2.Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);/q;+1
InChIKeyAFICAMMULQSNNG-UHFFFAOYSA-N
MW258.06 g/mol
LogP-4.66
Rot. Bonds4

About sodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid

sodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid (PubChem CID 10236235) has the molecular formula C3H11NNaO7P2+ and a molecular weight of 258.06 g/mol. Its IUPAC name is sodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid.

Molecular Properties

Compound Namesodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid
PubChem CID10236235
Molecular FormulaC3H11NNaO7P2+
Molecular Weight258.06 g/mol
Exact Mass257.99
IUPAC Namesodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid
SMILESNCCC(O)(P(=O)(O)O)P(=O)(O)O.[Na+]
InChIInChI=1S/C3H11NO7P2.Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);/q;+1
InChIKeyAFICAMMULQSNNG-UHFFFAOYSA-N
XLogP-4.66
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.06
LogP ≤ 5-4.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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 (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid?
The IUPAC name of sodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid (CID 10236235) is sodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid.
What is the SMILES notation for sodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid?
The canonical SMILES for sodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid is NCCC(O)(P(=O)(O)O)P(=O)(O)O.[Na+].
What is the InChIKey of sodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid?
The InChIKey is AFICAMMULQSNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H11NO7P2.Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);/q;+1.
What are the key properties of sodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid?
sodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid has a molecular weight of 258.06 g/mol, XLogP of -4.66, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid is sourced from PubChem (CID 10236235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).