2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid

C11H17N4O5P — CID 135867626

IUPAC2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid
SMILESCCC(CP(=O)(O)O)OCCn1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C11H17N4O5P/c1-2-8(5-21(17,18)19)20-4-3-15-7-14-9-10(15)12-6-13-11(9)16/h6-8H,2-5H2,1H3,(H,12,13,16)(H2,17,18,19)
InChIKeyWLWRLYCRISPQDH-UHFFFAOYSA-N
MW316.25 g/mol
LogP0.09
Rot. Bonds7

About 2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid

2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid (PubChem CID 135867626) has the molecular formula C11H17N4O5P and a molecular weight of 316.25 g/mol. Its IUPAC name is 2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid.

Molecular Properties

Compound Name2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid
PubChem CID135867626
Molecular FormulaC11H17N4O5P
Molecular Weight316.25 g/mol
Exact Mass316.09
IUPAC Name2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid
SMILESCCC(CP(=O)(O)O)OCCn1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C11H17N4O5P/c1-2-8(5-21(17,18)19)20-4-3-15-7-14-9-10(15)12-6-13-11(9)16/h6-8H,2-5H2,1H3,(H,12,13,16)(H2,17,18,19)
InChIKeyWLWRLYCRISPQDH-UHFFFAOYSA-N
XLogP0.09
TPSA130.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic 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 2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid?
The IUPAC name of 2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid (CID 135867626) is 2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid.
What is the SMILES notation for 2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid?
The canonical SMILES for 2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid is CCC(CP(=O)(O)O)OCCn1cnc2c(=O)[nH]cnc21.
What is the InChIKey of 2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid?
The InChIKey is WLWRLYCRISPQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N4O5P/c1-2-8(5-21(17,18)19)20-4-3-15-7-14-9-10(15)12-6-13-11(9)16/h6-8H,2-5H2,1H3,(H,12,13,16)(H2,17,18,19).
What are the key properties of 2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid?
2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid has a molecular weight of 316.25 g/mol, XLogP of 0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid is sourced from PubChem (CID 135867626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).