Bromotheophylline

C₇H₇BrN₄O₂ — CID 11808

About Bromotheophylline

Bromotheophylline (PubChem CID 11808) has the molecular formula C₇H₇BrN₄O₂ and a molecular weight of 259.06 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: Bromotheophylline
• PubChem CID: 11808
• Molecular Formula: C₇H₇BrN₄O₂
• Molecular Weight: 259.06 g/mol
• Exact Mass: 257.98
• IUPAC Name: 8-bromo-1,3-dimethyl-7H-purine-2,6-dione
• SMILES: Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O
• InChI: InChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
• InChIKey: SKTFQHRVFFOHTQ-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 72.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.06
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Bromotheophylline?

The IUPAC name of Bromotheophylline (CID 11808) is 8-bromo-1,3-dimethyl-7H-purine-2,6-dione.

What is the SMILES notation for Bromotheophylline?

The canonical SMILES for Bromotheophylline is Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O.

What is the InChIKey of Bromotheophylline?

The InChIKey is SKTFQHRVFFOHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10).

What are the key properties of Bromotheophylline?

Bromotheophylline has a molecular weight of 259.06 g/mol, XLogP of -0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Bromotheophylline is sourced from PubChem (CID 11808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11808 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2047 — approved-drug record (CC BY-SA 4.0)

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