3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one

C16H15N5O4 — CID 513849

IUPAC3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2ncn(COCCO)c2nc2[nH]c(-c3ccc(O)cc3)cn12
InChIInChI=1S/C16H15N5O4/c22-5-6-25-9-20-8-17-13-14(20)19-16-18-12(7-21(16)15(13)24)10-1-3-11(23)4-2-10/h1-4,7-8,22-23H,5-6,9H2,(H,18,19)
InChIKeyQFMIOMOGMQQTFH-UHFFFAOYSA-N
MW341.33 g/mol
LogP0.71
Rot. Bonds5

About 3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one

3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one (PubChem CID 513849) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
PubChem CID513849
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2ncn(COCCO)c2nc2[nH]c(-c3ccc(O)cc3)cn12
InChIInChI=1S/C16H15N5O4/c22-5-6-25-9-20-8-17-13-14(20)19-16-18-12(7-21(16)15(13)24)10-1-3-11(23)4-2-10/h1-4,7-8,22-23H,5-6,9H2,(H,18,19)
InChIKeyQFMIOMOGMQQTFH-UHFFFAOYSA-N
XLogP0.71
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one?
The IUPAC name of 3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one (CID 513849) is 3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for 3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one is O=c1c2ncn(COCCO)c2nc2[nH]c(-c3ccc(O)cc3)cn12.
What is the InChIKey of 3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is QFMIOMOGMQQTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c22-5-6-25-9-20-8-17-13-14(20)19-16-18-12(7-21(16)15(13)24)10-1-3-11(23)4-2-10/h1-4,7-8,22-23H,5-6,9H2,(H,18,19).
What are the key properties of 3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one?
3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 341.33 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 513849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).