[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid

C22H18ClN6O4P — CID 137167709

IUPAC[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid
SMILESO=c1[nH]cnc2nc(-c3ccc(P(=O)(O)n4ccnc4)cc3)n(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C22H18ClN6O4P/c23-16-3-5-17(6-4-16)33-12-11-29-19-20(25-13-26-22(19)30)27-21(29)15-1-7-18(8-2-15)34(31,32)28-10-9-24-14-28/h1-10,13-14H,11-12H2,(H,31,32)(H,25,26,30)
InChIKeyFDAMJUBPXMHMCB-UHFFFAOYSA-N
MW496.85 g/mol
LogP3.07
Rot. Bonds7

About [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid

[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid (PubChem CID 137167709) has the molecular formula C22H18ClN6O4P and a molecular weight of 496.85 g/mol. Its IUPAC name is [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid.

Molecular Properties

Compound Name[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid
PubChem CID137167709
Molecular FormulaC22H18ClN6O4P
Molecular Weight496.85 g/mol
Exact Mass496.08
IUPAC Name[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid
SMILESO=c1[nH]cnc2nc(-c3ccc(P(=O)(O)n4ccnc4)cc3)n(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C22H18ClN6O4P/c23-16-3-5-17(6-4-16)33-12-11-29-19-20(25-13-26-22(19)30)27-21(29)15-1-7-18(8-2-15)34(31,32)28-10-9-24-14-28/h1-10,13-14H,11-12H2,(H,31,32)(H,25,26,30)
InChIKeyFDAMJUBPXMHMCB-UHFFFAOYSA-N
XLogP3.07
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.85
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic 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 [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid?
The IUPAC name of [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid (CID 137167709) is [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid.
What is the SMILES notation for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid?
The canonical SMILES for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid is O=c1[nH]cnc2nc(-c3ccc(P(=O)(O)n4ccnc4)cc3)n(CCOc3ccc(Cl)cc3)c12.
What is the InChIKey of [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid?
The InChIKey is FDAMJUBPXMHMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN6O4P/c23-16-3-5-17(6-4-16)33-12-11-29-19-20(25-13-26-22(19)30)27-21(29)15-1-7-18(8-2-15)34(31,32)28-10-9-24-14-28/h1-10,13-14H,11-12H2,(H,31,32)(H,25,26,30).
What are the key properties of [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid?
[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid has a molecular weight of 496.85 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 137167709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).