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

C23H19ClN5O4P — CID 137247487

IUPAC[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid
SMILESO=c1[nH]cnc2nc(-c3ccc(P(=O)(O)n4cccc4)cc3)n(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C23H19ClN5O4P/c24-17-5-7-18(8-6-17)33-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-9-19(10-4-16)34(31,32)28-11-1-2-12-28/h1-12,15H,13-14H2,(H,31,32)(H,25,26,30)
InChIKeyXNAPMAMNYHWDHF-UHFFFAOYSA-N
MW495.86 g/mol
LogP3.68
Rot. Bonds7

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

[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid (PubChem CID 137247487) has the molecular formula C23H19ClN5O4P and a molecular weight of 495.86 g/mol. Its IUPAC name is [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid.

Molecular Properties

Compound Name[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid
PubChem CID137247487
Molecular FormulaC23H19ClN5O4P
Molecular Weight495.86 g/mol
Exact Mass495.09
IUPAC Name[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid
SMILESO=c1[nH]cnc2nc(-c3ccc(P(=O)(O)n4cccc4)cc3)n(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C23H19ClN5O4P/c24-17-5-7-18(8-6-17)33-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-9-19(10-4-16)34(31,32)28-11-1-2-12-28/h1-12,15H,13-14H2,(H,31,32)(H,25,26,30)
InChIKeyXNAPMAMNYHWDHF-UHFFFAOYSA-N
XLogP3.68
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.86
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]phenyl]-pyrrol-1-ylphosphinic acid?
The IUPAC name of [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid (CID 137247487) is [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid.
What is the SMILES notation for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid?
The canonical SMILES for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid is O=c1[nH]cnc2nc(-c3ccc(P(=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]phenyl]-pyrrol-1-ylphosphinic acid?
The InChIKey is XNAPMAMNYHWDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN5O4P/c24-17-5-7-18(8-6-17)33-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-9-19(10-4-16)34(31,32)28-11-1-2-12-28/h1-12,15H,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]phenyl]-pyrrol-1-ylphosphinic acid?
[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid has a molecular weight of 495.86 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-pyrrol-1-ylphosphinic acid is sourced from PubChem (CID 137247487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).