(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate

C26H34N4O6 — CID 55401008

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2C)cc1
InChIInChI=1S/C26H34N4O6/c1-4-6-8-16-35-19-11-9-18(10-12-19)20(31)13-14-22(32)36-17-21-27-24-23(29(21)3)25(33)28-26(34)30(24)15-7-5-2/h9-12H,4-8,13-17H2,1-3H3,(H,28,33,34)
InChIKeyWAIBGBDKMYXCBQ-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.50
Rot. Bonds14

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 55401008) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID55401008
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2C)cc1
InChIInChI=1S/C26H34N4O6/c1-4-6-8-16-35-19-11-9-18(10-12-19)20(31)13-14-22(32)36-17-21-27-24-23(29(21)3)25(33)28-26(34)30(24)15-7-5-2/h9-12H,4-8,13-17H2,1-3H3,(H,28,33,34)
InChIKeyWAIBGBDKMYXCBQ-UHFFFAOYSA-N
XLogP3.50
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55404150
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(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 3-ethoxy-4-propoxybenzoate
CID 55401162
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate
CID 55398267
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55399536
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55404147
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
CID 55400318

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 55401008) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)CCC(=O)OCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2C)cc1.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is WAIBGBDKMYXCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-4-6-8-16-35-19-11-9-18(10-12-19)20(31)13-14-22(32)36-17-21-27-24-23(29(21)3)25(33)28-26(34)30(24)15-7-5-2/h9-12H,4-8,13-17H2,1-3H3,(H,28,33,34).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 498.58 g/mol, XLogP of 3.50, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 55401008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).