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

C22H18ClN6O5P — CID 152976659

IUPAC[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid
SMILESO=c1[nH]cnc2nc(-c3ccc(OP(=O)(O)n4ccnc4)cc3)n(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C22H18ClN6O5P/c23-16-3-7-17(8-4-16)33-12-11-29-19-20(25-13-26-22(19)30)27-21(29)15-1-5-18(6-2-15)34-35(31,32)28-10-9-24-14-28/h1-10,13-14H,11-12H2,(H,31,32)(H,25,26,30)
InChIKeyUTNUTFWMIFMJKE-UHFFFAOYSA-N
MW512.85 g/mol
LogP3.74
Rot. Bonds8

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

[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid (PubChem CID 152976659) has the molecular formula C22H18ClN6O5P and a molecular weight of 512.85 g/mol. Its IUPAC name is [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid.

Molecular Properties

Compound Name[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid
PubChem CID152976659
Molecular FormulaC22H18ClN6O5P
Molecular Weight512.85 g/mol
Exact Mass512.08
IUPAC Name[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid
SMILESO=c1[nH]cnc2nc(-c3ccc(OP(=O)(O)n4ccnc4)cc3)n(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C22H18ClN6O5P/c23-16-3-7-17(8-4-16)33-12-11-29-19-20(25-13-26-22(19)30)27-21(29)15-1-5-18(6-2-15)34-35(31,32)28-10-9-24-14-28/h1-10,13-14H,11-12H2,(H,31,32)(H,25,26,30)
InChIKeyUTNUTFWMIFMJKE-UHFFFAOYSA-N
XLogP3.74
TPSA137.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.85
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid?
The IUPAC name of [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid (CID 152976659) is [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid.
What is the SMILES notation for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid?
The canonical SMILES for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid is O=c1[nH]cnc2nc(-c3ccc(OP(=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]phenoxy]-imidazol-1-ylphosphinic acid?
The InChIKey is UTNUTFWMIFMJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN6O5P/c23-16-3-7-17(8-4-16)33-12-11-29-19-20(25-13-26-22(19)30)27-21(29)15-1-5-18(6-2-15)34-35(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]phenoxy]-imidazol-1-ylphosphinic acid?
[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid has a molecular weight of 512.85 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 152976659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).