8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione

C13H11BrN4O3S — CID 991151

IUPAC8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Br)n2CC(=O)c2cccs2)n(C)c1=O
InChIInChI=1S/C13H11BrN4O3S/c1-16-10-9(11(20)17(2)13(16)21)18(12(14)15-10)6-7(19)8-4-3-5-22-8/h3-5H,6H2,1-2H3
InChIKeyYRWWTZIGNQOELX-UHFFFAOYSA-N
MW383.23 g/mol
LogP1.14
Rot. Bonds3

About 8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione

8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione (PubChem CID 991151) has the molecular formula C13H11BrN4O3S and a molecular weight of 383.23 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione
PubChem CID991151
Molecular FormulaC13H11BrN4O3S
Molecular Weight383.23 g/mol
Exact Mass381.97
IUPAC Name8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Br)n2CC(=O)c2cccs2)n(C)c1=O
InChIInChI=1S/C13H11BrN4O3S/c1-16-10-9(11(20)17(2)13(16)21)18(12(14)15-10)6-7(19)8-4-3-5-22-8/h3-5H,6H2,1-2H3
InChIKeyYRWWTZIGNQOELX-UHFFFAOYSA-N
XLogP1.14
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione?
The IUPAC name of 8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione (CID 991151) is 8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione.
What is the SMILES notation for 8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione?
The canonical SMILES for 8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(Br)n2CC(=O)c2cccs2)n(C)c1=O.
What is the InChIKey of 8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione?
The InChIKey is YRWWTZIGNQOELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O3S/c1-16-10-9(11(20)17(2)13(16)21)18(12(14)15-10)6-7(19)8-4-3-5-22-8/h3-5H,6H2,1-2H3.
What are the key properties of 8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione?
8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione has a molecular weight of 383.23 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione is sourced from PubChem (CID 991151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).