(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate

C24H32N4O5 — CID 55640484

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)COc1cccc(C(C)C)c1)n2CCC
InChIInChI=1S/C24H32N4O5/c1-5-7-12-28-22-21(23(30)26-24(28)31)27(11-6-2)19(25-22)14-33-20(29)15-32-18-10-8-9-17(13-18)16(3)4/h8-10,13,16H,5-7,11-12,14-15H2,1-4H3,(H,26,30,31)
InChIKeyYNSXJEKXOWJWCG-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.34
Rot. Bonds11

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate (PubChem CID 55640484) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate
PubChem CID55640484
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)COc1cccc(C(C)C)c1)n2CCC
InChIInChI=1S/C24H32N4O5/c1-5-7-12-28-22-21(23(30)26-24(28)31)27(11-6-2)19(25-22)14-33-20(29)15-32-18-10-8-9-17(13-18)16(3)4/h8-10,13,16H,5-7,11-12,14-15H2,1-4H3,(H,26,30,31)
InChIKeyYNSXJEKXOWJWCG-UHFFFAOYSA-N
XLogP3.34
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate with MolForge

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Launch Full Analysis

Related Compounds

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate
CID 97098666
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-4-carboxylate
CID 75442772
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 30280139
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
CID 4792928
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 5013899
(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 4-propan-2-yloxybenzoate
CID 46606539
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
CID 46605878
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate
CID 4881060

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate (CID 55640484) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)COc1cccc(C(C)C)c1)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate?
The InChIKey is YNSXJEKXOWJWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-5-7-12-28-22-21(23(30)26-24(28)31)27(11-6-2)19(25-22)14-33-20(29)15-32-18-10-8-9-17(13-18)16(3)4/h8-10,13,16H,5-7,11-12,14-15H2,1-4H3,(H,26,30,31).
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate has a molecular weight of 456.54 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 55640484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).