(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate

C22H28N4O5 — CID 46606539

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(OC(C)C)cc1)n2CC
InChIInChI=1S/C22H28N4O5/c1-5-7-12-26-19-18(20(27)24-22(26)29)25(6-2)17(23-19)13-30-21(28)15-8-10-16(11-9-15)31-14(3)4/h8-11,14H,5-7,12-13H2,1-4H3,(H,24,27,29)
InChIKeyGBWTUYCZBCWSOQ-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.85
Rot. Bonds9

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate (PubChem CID 46606539) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
PubChem CID46606539
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(OC(C)C)cc1)n2CC
InChIInChI=1S/C22H28N4O5/c1-5-7-12-26-19-18(20(27)24-22(26)29)25(6-2)17(23-19)13-30-21(28)15-8-10-16(11-9-15)31-14(3)4/h8-11,14H,5-7,12-13H2,1-4H3,(H,24,27,29)
InChIKeyGBWTUYCZBCWSOQ-UHFFFAOYSA-N
XLogP2.85
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate with MolForge

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 46827713
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 7506606
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940
(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-6-propan-2-yl-1H-pyridine-4-carboxylate
CID 75442772
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
CID 46605878

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate (CID 46606539) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(OC(C)C)cc1)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate?
The InChIKey is GBWTUYCZBCWSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-5-7-12-26-19-18(20(27)24-22(26)29)25(6-2)17(23-19)13-30-21(28)15-8-10-16(11-9-15)31-14(3)4/h8-11,14H,5-7,12-13H2,1-4H3,(H,24,27,29).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate has a molecular weight of 428.49 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate is sourced from PubChem (CID 46606539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).