Theophylline

C₇H₈N₄O₂ — CID 2153

About Theophylline

Theophylline (PubChem CID 2153) has the molecular formula C₇H₈N₄O₂ and a molecular weight of 180.17 g/mol. Its IUPAC name is 1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: Theophylline
• PubChem CID: 2153
• Molecular Formula: C₇H₈N₄O₂
• Molecular Weight: 180.17 g/mol
• Exact Mass: 180.06
• IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione
• SMILES: Cn1c(=O)c2[nH]cnc2n(C)c1=O
• InChI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
• InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
• XLogP: -1.04
• TPSA: 72.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	180.17
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Theophylline?

The IUPAC name of Theophylline (CID 2153) is 1,3-dimethyl-7H-purine-2,6-dione.

What is the SMILES notation for Theophylline?

The canonical SMILES for Theophylline is Cn1c(=O)c2[nH]cnc2n(C)c1=O.

What is the InChIKey of Theophylline?

The InChIKey is ZFXYFBGIUFBOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9).

What are the key properties of Theophylline?

Theophylline has a molecular weight of 180.17 g/mol, XLogP of -1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Theophylline is sourced from PubChem (CID 2153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2153 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2620 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.