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

C23H20ClN5O7P2 — CID 137247489

IUPAC[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid
SMILESO=c1[nH]cnc2nc(-c3ccc(P(=O)(O)OP(=O)(O)n4cccc4)cc3)n(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C23H20ClN5O7P2/c24-17-5-7-18(8-6-17)35-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-9-19(10-4-16)37(31,32)36-38(33,34)28-11-1-2-12-28/h1-12,15H,13-14H2,(H,31,32)(H,33,34)(H,25,26,30)
InChIKeyYKSXZIVQLKHSTE-UHFFFAOYSA-N
MW575.84 g/mol
LogP3.80
Rot. Bonds9

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

[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid (PubChem CID 137247489) has the molecular formula C23H20ClN5O7P2 and a molecular weight of 575.84 g/mol. Its IUPAC name is [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid
PubChem CID137247489
Molecular FormulaC23H20ClN5O7P2
Molecular Weight575.84 g/mol
Exact Mass575.05
IUPAC Name[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid
SMILESO=c1[nH]cnc2nc(-c3ccc(P(=O)(O)OP(=O)(O)n4cccc4)cc3)n(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C23H20ClN5O7P2/c24-17-5-7-18(8-6-17)35-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-9-19(10-4-16)37(31,32)36-38(33,34)28-11-1-2-12-28/h1-12,15H,13-14H2,(H,31,32)(H,33,34)(H,25,26,30)
InChIKeyYKSXZIVQLKHSTE-UHFFFAOYSA-N
XLogP3.80
TPSA161.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.84
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic 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]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid?
The IUPAC name of [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid (CID 137247489) is [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid?
The canonical SMILES for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid is O=c1[nH]cnc2nc(-c3ccc(P(=O)(O)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]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid?
The InChIKey is YKSXZIVQLKHSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O7P2/c24-17-5-7-18(8-6-17)35-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-9-19(10-4-16)37(31,32)36-38(33,34)28-11-1-2-12-28/h1-12,15H,13-14H2,(H,31,32)(H,33,34)(H,25,26,30).
What are the key properties of [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid?
[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid has a molecular weight of 575.84 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 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]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 137247489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).