3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one

C23H21N5O2S — CID 166788952

IUPAC3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2nc(SCCc3ccccc3)n(CCO)c2nc2[nH]c(-c3ccccc3)cn12
InChIInChI=1S/C23H21N5O2S/c29-13-12-27-20-19(25-23(27)31-14-11-16-7-3-1-4-8-16)21(30)28-15-18(24-22(28)26-20)17-9-5-2-6-10-17/h1-10,15,29H,11-14H2,(H,24,26)
InChIKeyZKVHIQKCSAGNLR-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.37
Rot. Bonds7

About 3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one

3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one (PubChem CID 166788952) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one
PubChem CID166788952
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2nc(SCCc3ccccc3)n(CCO)c2nc2[nH]c(-c3ccccc3)cn12
InChIInChI=1S/C23H21N5O2S/c29-13-12-27-20-19(25-23(27)31-14-11-16-7-3-1-4-8-16)21(30)28-15-18(24-22(28)26-20)17-9-5-2-6-10-17/h1-10,15,29H,11-14H2,(H,24,26)
InChIKeyZKVHIQKCSAGNLR-UHFFFAOYSA-N
XLogP3.37
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one
CID 166788787
3-(2-hydroxyethyl)-6-phenyl-2-thiophen-2-ylsulfanyl-5H-imidazo[1,2-a]purin-9-one
CID 166788772
3-(2-hydroxyethyl)-6-phenyl-2-(4-propan-2-ylphenyl)sulfanyl-5H-imidazo[1,2-a]purin-9-one
CID 139523346
3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-2-propylsulfanyl-5H-imidazo[1,2-a]purin-9-one
CID 166788800
N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide
CID 166788889
2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one
CID 166788906
2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol
CID 176554826
3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-propylsulfanyl-5H-imidazo[1,2-a]purin-9-one
CID 174095089
2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione
CID 11545203
2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid
CID 176554810
2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate
CID 25151476
2-[6-oxo-4-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-1-yl]acetamide
CID 7748819

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one?
The IUPAC name of 3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one (CID 166788952) is 3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for 3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one is O=c1c2nc(SCCc3ccccc3)n(CCO)c2nc2[nH]c(-c3ccccc3)cn12.
What is the InChIKey of 3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is ZKVHIQKCSAGNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c29-13-12-27-20-19(25-23(27)31-14-11-16-7-3-1-4-8-16)21(30)28-15-18(24-22(28)26-20)17-9-5-2-6-10-17/h1-10,15,29H,11-14H2,(H,24,26).
What are the key properties of 3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one?
3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 431.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 166788952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).