BIAdb Caffeine 1672

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Revision as of 11:10, 20 November 2009

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BIAdb Caffeine 1672
Systematic (IUPAC) name
1,3,7-trimethylpurine-2,6-dione
Identifiers
CAS number	?
ATC code	?
PubChem	2519
Chemical data
Formula	C8H10N4O2
Mol. mass	194.1906
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

Contents 1 Description 2 Source 3 Function 4 General Properties 5 External Links

Description

Source

Ilex paraguayensis

Function

Smooth muscle relaxant

General Properties

*Molecular Weight

194.1906

*Exact Mass

194.080376

*Molecular Formula

C₈H₁₀N₄O₂

*IUPAC NAME

1,3,7-trimethylpurine-2,6-dione

*Canonical Smiles

CN1C=NC2=C1C(=O)N(C(=O)N2C)C

*Isomeric Smiles

N/A

*XLogP

-0.1

*Hydrogen bond donor

0

*Hydrogen bond acceptor

3

*Rotational Bond Count

0

*Topological Polar Surface Area

58.4

External Links

• Pubchem

• KEGG

Link to BIAdb Database