3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one

C15H15N5O2S — CID 155517907

IUPAC3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2ncn(CCCCO)c2nc2[nH]c(-c3cccs3)cn12
InChIInChI=1S/C15H15N5O2S/c21-6-2-1-5-19-9-16-12-13(19)18-15-17-10(8-20(15)14(12)22)11-4-3-7-23-11/h3-4,7-9,21H,1-2,5-6H2,(H,17,18)
InChIKeyGGVSWNXELMQVBG-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.87
Rot. Bonds5

About 3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one

3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one (PubChem CID 155517907) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
PubChem CID155517907
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Name3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2ncn(CCCCO)c2nc2[nH]c(-c3cccs3)cn12
InChIInChI=1S/C15H15N5O2S/c21-6-2-1-5-19-9-16-12-13(19)18-15-17-10(8-20(15)14(12)22)11-4-3-7-23-11/h3-4,7-9,21H,1-2,5-6H2,(H,17,18)
InChIKeyGGVSWNXELMQVBG-UHFFFAOYSA-N
XLogP1.87
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one
CID 135483637
2-Amino-8-[(thiophen-2-ylmethyl)-amino]-1,9-dihydro-purin-6-one
CID 136055848
8-Amino-9-(2-thienylmethyl)guanine
CID 135400908
3-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
CID 44245063
3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
CID 45270933
3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one
CID 45272643
3-(2-hydroxyethoxymethyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
CID 44140464
2,8-Diamino-3-thiophen-2-ylmethyl-1,9-dihydro-purin-6-one
CID 15742001
6-(5-bromothiophen-2-yl)-3-(2-hydroxyethoxymethyl)-5H-imidazo[1,2-a]purin-9-one
CID 44140465
3-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-6-(3-thienyl)-5H-imidazo[1,2-a]purin-9-one
CID 44245221
3-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-6-(2-thienyl)-5H-imidazo[1,2-a]purin-9-one
CID 44245567
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
CID 44245920

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one?
The IUPAC name of 3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one (CID 155517907) is 3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for 3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one is O=c1c2ncn(CCCCO)c2nc2[nH]c(-c3cccs3)cn12.
What is the InChIKey of 3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is GGVSWNXELMQVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c21-6-2-1-5-19-9-16-12-13(19)18-15-17-10(8-20(15)14(12)22)11-4-3-7-23-11/h3-4,7-9,21H,1-2,5-6H2,(H,17,18).
What are the key properties of 3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one?
3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 329.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 155517907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).