5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid

C23H28N4O5S — CID 158494327

IUPAC5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccc(C3CC(C(=O)O)CS3)cc1)n2CC
InChIInChI=1S/C23H28N4O5S/c1-3-5-10-27-20-19(21(28)25-23(27)31)26(4-2)18(24-20)12-32-16-8-6-14(7-9-16)17-11-15(13-33-17)22(29)30/h6-9,15,17H,3-5,10-13H2,1-2H3,(H,29,30)(H,25,28,31)
InChIKeyHJBXISYOQVDEOM-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.16
Rot. Bonds9

About 5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid

5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid (PubChem CID 158494327) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid
PubChem CID158494327
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccc(C3CC(C(=O)O)CS3)cc1)n2CC
InChIInChI=1S/C23H28N4O5S/c1-3-5-10-27-20-19(21(28)25-23(27)31)26(4-2)18(24-20)12-32-16-8-6-14(7-9-16)17-11-15(13-33-17)22(29)30/h6-9,15,17H,3-5,10-13H2,1-2H3,(H,29,30)(H,25,28,31)
InChIKeyHJBXISYOQVDEOM-UHFFFAOYSA-N
XLogP3.16
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid with MolForge

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
CID 46605878
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
CID 46606539
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate
CID 55941932
3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione
CID 167807424

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid?
The IUPAC name of 5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid (CID 158494327) is 5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid?
The canonical SMILES for 5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid is CCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccc(C3CC(C(=O)O)CS3)cc1)n2CC.
What is the InChIKey of 5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid?
The InChIKey is HJBXISYOQVDEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-3-5-10-27-20-19(21(28)25-23(27)31)26(4-2)18(24-20)12-32-16-8-6-14(7-9-16)17-11-15(13-33-17)22(29)30/h6-9,15,17H,3-5,10-13H2,1-2H3,(H,29,30)(H,25,28,31).
What are the key properties of 5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid?
5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid has a molecular weight of 472.57 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methoxy]phenyl]thiolane-3-carboxylic acid is sourced from PubChem (CID 158494327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).