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5967-84-0

5967-84-0 structural image
Product Name: Theophylline monohydrate
Formula: C7H10N4O3
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SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Skull and Crossbones
Acute Toxicity
GHS06
GHS Hazard Statements H301:Acute toxicity,oral
Precautionary Statement Codes P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P270:Do not eat, drink or smoke when using this product.
P321:Specific treatment (see … on this label).
P405:Store locked up.

COMPUTED DESCRIPTORS

Molecular Weight 198.18 g/mol
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 0
Exact Mass 198.07529019 g/mol
Monoisotopic Mass 198.07529019 g/mol
Topological Polar Surface Area 70.3 Ų
Heavy Atom Count 14
Formal Charge 0
Complexity 267
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 2
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Theophylline is a natural alkaloid derivative of xanthine isolated from the plants Camellia sinensis and Coffea arabica. Theophylline appears to inhibit phosphodiesterase and prostaglandin production, regulate calcium flux and intracellular calcium distribution, and antagonize adenosine. Physiologically, this agent relaxes bronchial smooth muscle, produces vasodilation (except in cerebral vessels), stimulates the CNS, stimulates cardiac muscle, induces diuresis, and increases gastric acid secretion; it may also suppress inflammation and improve contractility of the diaphragm. (NCI04)