2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol

C25H29ClN5O6PS — CID 176554826

IUPAC2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol
SMILESCO.COP(S)OCCO.O=c1c2nc(-c3ccc(Cl)cc3)n(CCO)c2nc2[nH]c(-c3ccccc3)cn12
InChIInChI=1S/C21H16ClN5O2.C3H9O3PS.CH4O/c22-15-8-6-14(7-9-15)18-24-17-19(26(18)10-11-28)25-21-23-16(12-27(21)20(17)29)13-4-2-1-3-5-13;1-5-7(8)6-3-2-4;1-2/h1-9,12,28H,10-11H2,(H,23,25);4,8H,2-3H2,1H3;2H,1H3
InChIKeyHULRAJLUFXMAKB-UHFFFAOYSA-N
MW594.03 g/mol
LogP3.76
Rot. Bonds8

About 2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol

2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol (PubChem CID 176554826) has the molecular formula C25H29ClN5O6PS and a molecular weight of 594.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol
PubChem CID176554826
Molecular FormulaC25H29ClN5O6PS
Molecular Weight594.03 g/mol
Exact Mass593.13
IUPAC Name2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol
SMILESCO.COP(S)OCCO.O=c1c2nc(-c3ccc(Cl)cc3)n(CCO)c2nc2[nH]c(-c3ccccc3)cn12
InChIInChI=1S/C21H16ClN5O2.C3H9O3PS.CH4O/c22-15-8-6-14(7-9-15)18-24-17-19(26(18)10-11-28)25-21-23-16(12-27(21)20(17)29)13-4-2-1-3-5-13;1-5-7(8)6-3-2-4;1-2/h1-9,12,28H,10-11H2,(H,23,25);4,8H,2-3H2,1H3;2H,1H3
InChIKeyHULRAJLUFXMAKB-UHFFFAOYSA-N
XLogP3.76
TPSA147.13 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.03
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one
CID 166788952
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-(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-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate
CID 10201091
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
CID 513847
2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione
CID 11545203
3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one
CID 155525804
2-phenyl-3H-imidazo[1,2-a]benzimidazole
CID 854077
3-(2-hydroxyethyl)-2-phenylquinazolin-4-one
CID 854542

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol?
The IUPAC name of 2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol (CID 176554826) is 2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol is CO.COP(S)OCCO.O=c1c2nc(-c3ccc(Cl)cc3)n(CCO)c2nc2[nH]c(-c3ccccc3)cn12.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol?
The InChIKey is HULRAJLUFXMAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2.C3H9O3PS.CH4O/c22-15-8-6-14(7-9-15)18-24-17-19(26(18)10-11-28)25-21-23-16(12-27(21)20(17)29)13-4-2-1-3-5-13;1-5-7(8)6-3-2-4;1-2/h1-9,12,28H,10-11H2,(H,23,25);4,8H,2-3H2,1H3;2H,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol?
2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol has a molecular weight of 594.03 g/mol, XLogP of 3.76, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol is sourced from PubChem (CID 176554826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).