[4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid

C13H12ClN4O4P — CID 46844941

IUPAC[4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccc(OCCn2cnc3c(Cl)ncnc32)cc1
InChIInChI=1S/C13H12ClN4O4P/c14-12-11-13(16-7-15-12)18(8-17-11)5-6-22-9-1-3-10(4-2-9)23(19,20)21/h1-4,7-8H,5-6H2,(H2,19,20,21)
InChIKeyYMGQTNPLMOKYCO-UHFFFAOYSA-N
MW354.69 g/mol
LogP1.36
Rot. Bonds5

About [4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid

[4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid (PubChem CID 46844941) has the molecular formula C13H12ClN4O4P and a molecular weight of 354.69 g/mol. Its IUPAC name is [4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid
PubChem CID46844941
Molecular FormulaC13H12ClN4O4P
Molecular Weight354.69 g/mol
Exact Mass354.03
IUPAC Name[4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccc(OCCn2cnc3c(Cl)ncnc32)cc1
InChIInChI=1S/C13H12ClN4O4P/c14-12-11-13(16-7-15-12)18(8-17-11)5-6-22-9-1-3-10(4-2-9)23(19,20)21/h1-4,7-8H,5-6H2,(H2,19,20,21)
InChIKeyYMGQTNPLMOKYCO-UHFFFAOYSA-N
XLogP1.36
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.69
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]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

Related Compounds

[4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid
CID 135936877
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
CID 46185962
9-[2-(4-ethoxyphenoxy)ethyl]purin-6-amine;hydrochloride
CID 126459868
6-chloro-9-(5,5-difluoropent-4-enyl)purine
CID 57168713
4-[(6-chloropurin-9-yl)methyl]-N-hydroxybenzamide
CID 177371892
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate
CID 12899590
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
N-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine
CID 140670740
6-chloro-9-[(4-ethynylphenyl)methyl]purine
CID 166817447
3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile
CID 90013413
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885

Frequently Asked Questions

What is the IUPAC name of [4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid?
The IUPAC name of [4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid (CID 46844941) is [4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid.
What is the SMILES notation for [4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid?
The canonical SMILES for [4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid is O=P(O)(O)c1ccc(OCCn2cnc3c(Cl)ncnc32)cc1.
What is the InChIKey of [4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid?
The InChIKey is YMGQTNPLMOKYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN4O4P/c14-12-11-13(16-7-15-12)18(8-17-11)5-6-22-9-1-3-10(4-2-9)23(19,20)21/h1-4,7-8H,5-6H2,(H2,19,20,21).
What are the key properties of [4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid?
[4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid has a molecular weight of 354.69 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid is sourced from PubChem (CID 46844941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).