ethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate

C13H17BrN4O4 — CID 10595485

IUPACethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(=O)c2c(nc(Br)n2C)n(C)c1=O
InChIInChI=1S/C13H17BrN4O4/c1-4-22-8(19)6-5-7-18-11(20)9-10(17(3)13(18)21)15-12(14)16(9)2/h4-7H2,1-3H3
InChIKeyASAWECPKYMYCLO-UHFFFAOYSA-N
MW373.21 g/mol
LogP0.54
Rot. Bonds5

About ethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate

ethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate (PubChem CID 10595485) has the molecular formula C13H17BrN4O4 and a molecular weight of 373.21 g/mol. Its IUPAC name is ethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate
PubChem CID10595485
Molecular FormulaC13H17BrN4O4
Molecular Weight373.21 g/mol
Exact Mass372.04
IUPAC Nameethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(=O)c2c(nc(Br)n2C)n(C)c1=O
InChIInChI=1S/C13H17BrN4O4/c1-4-22-8(19)6-5-7-18-11(20)9-10(17(3)13(18)21)15-12(14)16(9)2/h4-7H2,1-3H3
InChIKeyASAWECPKYMYCLO-UHFFFAOYSA-N
XLogP0.54
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate?
The IUPAC name of ethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate (CID 10595485) is ethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate?
The canonical SMILES for ethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate is CCOC(=O)CCCn1c(=O)c2c(nc(Br)n2C)n(C)c1=O.
What is the InChIKey of ethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate?
The InChIKey is ASAWECPKYMYCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O4/c1-4-22-8(19)6-5-7-18-11(20)9-10(17(3)13(18)21)15-12(14)16(9)2/h4-7H2,1-3H3.
What are the key properties of ethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate?
ethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate has a molecular weight of 373.21 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate is sourced from PubChem (CID 10595485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).