[1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid

C7H12N2O7P2 — CID 11659398

IUPAC[1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CNc1ccncc1)P(=O)(O)O
InChIInChI=1S/C7H12N2O7P2/c10-7(17(11,12)13,18(14,15)16)5-9-6-1-3-8-4-2-6/h1-4,10H,5H2,(H,8,9)(H2,11,12,13)(H2,14,15,16)
InChIKeyAKTIZEIVLVIZDA-UHFFFAOYSA-N
MW298.13 g/mol
LogP-0.50
Rot. Bonds5

About [1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid

[1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid (PubChem CID 11659398) has the molecular formula C7H12N2O7P2 and a molecular weight of 298.13 g/mol. Its IUPAC name is [1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid
PubChem CID11659398
Molecular FormulaC7H12N2O7P2
Molecular Weight298.13 g/mol
Exact Mass298.01
IUPAC Name[1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CNc1ccncc1)P(=O)(O)O
InChIInChI=1S/C7H12N2O7P2/c10-7(17(11,12)13,18(14,15)16)5-9-6-1-3-8-4-2-6/h1-4,10H,5H2,(H,8,9)(H2,11,12,13)(H2,14,15,16)
InChIKeyAKTIZEIVLVIZDA-UHFFFAOYSA-N
XLogP-0.50
TPSA160.21 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.13
LogP ≤ 5-0.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid 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 [1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid (CID 11659398) is [1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid is O=P(O)(O)C(O)(CNc1ccncc1)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid?
The InChIKey is AKTIZEIVLVIZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O7P2/c10-7(17(11,12)13,18(14,15)16)5-9-6-1-3-8-4-2-6/h1-4,10H,5H2,(H,8,9)(H2,11,12,13)(H2,14,15,16).
What are the key properties of [1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid?
[1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid has a molecular weight of 298.13 g/mol, XLogP of -0.50, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-phosphono-2-(pyridin-4-ylamino)ethyl]phosphonic acid is sourced from PubChem (CID 11659398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).