(3-azaniumyl-2-oxopropyl) phosphate

C3H7NO5P- — CID 25244426

IUPAC(3-azaniumyl-2-oxopropyl) phosphate
SMILES[NH3+]CC(=O)COP(=O)([O-])[O-]
InChIInChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1
InChIKeyHIQNVODXENYOFK-UHFFFAOYSA-M
MW168.06 g/mol
LogP-3.36
Rot. Bonds4

About (3-azaniumyl-2-oxopropyl) phosphate

(3-azaniumyl-2-oxopropyl) phosphate (PubChem CID 25244426) has the molecular formula C3H7NO5P- and a molecular weight of 168.06 g/mol. Its IUPAC name is (3-azaniumyl-2-oxopropyl) phosphate.

Molecular Properties

Compound Name(3-azaniumyl-2-oxopropyl) phosphate
PubChem CID25244426
Molecular FormulaC3H7NO5P-
Molecular Weight168.06 g/mol
Exact Mass168.01
IUPAC Name(3-azaniumyl-2-oxopropyl) phosphate
SMILES[NH3+]CC(=O)COP(=O)([O-])[O-]
InChIInChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1
InChIKeyHIQNVODXENYOFK-UHFFFAOYSA-M
XLogP-3.36
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.06
LogP ≤ 5-3.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3-azaniumyl-2-oxopropyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-azaniumyl-2-oxopropyl) phosphate?
The IUPAC name of (3-azaniumyl-2-oxopropyl) phosphate (CID 25244426) is (3-azaniumyl-2-oxopropyl) phosphate.
What is the SMILES notation for (3-azaniumyl-2-oxopropyl) phosphate?
The canonical SMILES for (3-azaniumyl-2-oxopropyl) phosphate is [NH3+]CC(=O)COP(=O)([O-])[O-].
What is the InChIKey of (3-azaniumyl-2-oxopropyl) phosphate?
The InChIKey is HIQNVODXENYOFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1.
What are the key properties of (3-azaniumyl-2-oxopropyl) phosphate?
(3-azaniumyl-2-oxopropyl) phosphate has a molecular weight of 168.06 g/mol, XLogP of -3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-azaniumyl-2-oxopropyl) phosphate is sourced from PubChem (CID 25244426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).