[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid

C23H25ClN5O5P — CID 137247488

IUPAC[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid
SMILESO=c1[nH]cnc2nc(C3CCC(OP(=O)(O)n4cccc4)CC3)n(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C23H25ClN5O5P/c24-17-5-9-18(10-6-17)33-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-7-19(8-4-16)34-35(31,32)28-11-1-2-12-28/h1-2,5-6,9-12,15-16,19H,3-4,7-8,13-14H2,(H,31,32)(H,25,26,30)
InChIKeyYHRKITFNCVYWAV-UHFFFAOYSA-N
MW517.91 g/mol
LogP4.34
Rot. Bonds8

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

[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid (PubChem CID 137247488) has the molecular formula C23H25ClN5O5P and a molecular weight of 517.91 g/mol. Its IUPAC name is [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid.

Molecular Properties

Compound Name[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid
PubChem CID137247488
Molecular FormulaC23H25ClN5O5P
Molecular Weight517.91 g/mol
Exact Mass517.13
IUPAC Name[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid
SMILESO=c1[nH]cnc2nc(C3CCC(OP(=O)(O)n4cccc4)CC3)n(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C23H25ClN5O5P/c24-17-5-9-18(10-6-17)33-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-7-19(8-4-16)34-35(31,32)28-11-1-2-12-28/h1-2,5-6,9-12,15-16,19H,3-4,7-8,13-14H2,(H,31,32)(H,25,26,30)
InChIKeyYHRKITFNCVYWAV-UHFFFAOYSA-N
XLogP4.34
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.91
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid?
The IUPAC name of [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid (CID 137247488) is [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid.
What is the SMILES notation for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid?
The canonical SMILES for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid is O=c1[nH]cnc2nc(C3CCC(OP(=O)(O)n4cccc4)CC3)n(CCOc3ccc(Cl)cc3)c12.
What is the InChIKey of [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid?
The InChIKey is YHRKITFNCVYWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN5O5P/c24-17-5-9-18(10-6-17)33-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-7-19(8-4-16)34-35(31,32)28-11-1-2-12-28/h1-2,5-6,9-12,15-16,19H,3-4,7-8,13-14H2,(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]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid?
[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid has a molecular weight of 517.91 g/mol, XLogP of 4.34, 8 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]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid is sourced from PubChem (CID 137247488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).