[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate

C20H21N5O5 — CID 511648

IUPAC[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(-c2cn3c(=O)c4ncn(COCCO)c4nc3[nH]2)cc1
InChIInChI=1S/C20H21N5O5/c1-12(2)19(28)30-14-5-3-13(4-6-14)15-9-25-18(27)16-17(23-20(25)22-15)24(10-21-16)11-29-8-7-26/h3-6,9-10,12,26H,7-8,11H2,1-2H3,(H,22,23)
InChIKeyKUTRIUXXDLBLRG-UHFFFAOYSA-N
MW411.42 g/mol
LogP1.57
Rot. Bonds7

About [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate

[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate (PubChem CID 511648) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate
PubChem CID511648
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(-c2cn3c(=O)c4ncn(COCCO)c4nc3[nH]2)cc1
InChIInChI=1S/C20H21N5O5/c1-12(2)19(28)30-14-5-3-13(4-6-14)15-9-25-18(27)16-17(23-20(25)22-15)24(10-21-16)11-29-8-7-26/h3-6,9-10,12,26H,7-8,11H2,1-2H3,(H,22,23)
InChIKeyKUTRIUXXDLBLRG-UHFFFAOYSA-N
XLogP1.57
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
CID 126079
[4-[3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate
CID 511649
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
CID 513847
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate
CID 513848
3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
CID 513849
phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate
CID 513852
[4-[3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
CID 513854
[4-[3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate
CID 513855
3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
CID 513856
Xanthin, 1,3-diallyl-8-[4-carboxymethoxypheny]-
CID 541903
[4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetic acid
CID 10981207
[4-(6-Oxo-1,3-dipropyl-2-thioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetic acid
CID 15817157

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate (CID 511648) is [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc(-c2cn3c(=O)c4ncn(COCCO)c4nc3[nH]2)cc1.
What is the InChIKey of [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate?
The InChIKey is KUTRIUXXDLBLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-12(2)19(28)30-14-5-3-13(4-6-14)15-9-25-18(27)16-17(23-20(25)22-15)24(10-21-16)11-29-8-7-26/h3-6,9-10,12,26H,7-8,11H2,1-2H3,(H,22,23).
What are the key properties of [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate?
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate has a molecular weight of 411.42 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 511648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).