(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate

C20H24N4O5 — CID 7503927

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccc(OC)c1)n2CC
InChIInChI=1S/C20H24N4O5/c1-4-6-10-24-17-16(18(25)22-20(24)27)23(5-2)15(21-17)12-29-19(26)13-8-7-9-14(11-13)28-3/h7-9,11H,4-6,10,12H2,1-3H3,(H,22,25,27)
InChIKeyFPLZEXLWMMNSNQ-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.07
Rot. Bonds8

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate (PubChem CID 7503927) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
PubChem CID7503927
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccc(OC)c1)n2CC
InChIInChI=1S/C20H24N4O5/c1-4-6-10-24-17-16(18(25)22-20(24)27)23(5-2)15(21-17)12-29-19(26)13-8-7-9-14(11-13)28-3/h7-9,11H,4-6,10,12H2,1-3H3,(H,22,25,27)
InChIKeyFPLZEXLWMMNSNQ-UHFFFAOYSA-N
XLogP2.07
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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 (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 46827900
(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-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 30280139
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609827
(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 2,3-dimethyl-1H-indole-5-carboxylate
CID 46827713
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940
(3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate
CID 55642932
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-methyl-6-nitrobenzoate
CID 55459593

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate (CID 7503927) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccc(OC)c1)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate?
The InChIKey is FPLZEXLWMMNSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-4-6-10-24-17-16(18(25)22-20(24)27)23(5-2)15(21-17)12-29-19(26)13-8-7-9-14(11-13)28-3/h7-9,11H,4-6,10,12H2,1-3H3,(H,22,25,27).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate has a molecular weight of 400.44 g/mol, XLogP of 2.07, 8 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 3-methoxybenzoate is sourced from PubChem (CID 7503927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).