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2D Structure
Also known as: 18833-13-1, Acefylline piperazine, 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine, Acefylline piperazine (inn), Epicophylline (tn), Schembl5493561
Molecular Formula
C13H20N6O4
Molecular Weight
324.34  g/mol
InChI Key
SKKLFJHESZIVKT-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine
2.1.2 InChI
InChI=1S/C9H10N4O4.C4H10N2/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2-6-4-3-5-1/h4H,3H2,1-2H3,(H,14,15);5-6H,1-4H2
2.1.3 InChI Key
SKKLFJHESZIVKT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1CNCCN1
2.2 Synonyms
2.2.1 MeSH Synonyms

1. Acefyllin Piperazinate

2. Acephylline Piperazinate

3. Acepifylline

4. Acepiphyllin

5. Etaphylline

6. Minophylline

7. Theophylline Ethanoate Of Piperazine

2.2.2 Depositor-Supplied Synonyms

1. 18833-13-1

2. Acefylline Piperazine

3. 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic Acid;piperazine

4. Acefylline Piperazine (inn)

5. Epicophylline (tn)

6. Schembl5493561

7. Akos015913776

8. Ac-33576

9. D07062

10. 833a131

11. Piperazine 2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1h-purin-7(6h)-yl)acetate

2.3 Create Date
2006-04-29
3 Chemical and Physical Properties
Molecular Weight 324.34 g/mol
Molecular Formula C13H20N6O4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass324.15460314 g/mol
Monoisotopic Mass324.15460314 g/mol
Topological Polar Surface Area120 Ų
Heavy Atom Count23
Formal Charge0
Complexity412
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Bronchodilator Agents

Agents that cause an increase in the expansion of a bronchus or bronchial tubes. (See all compounds classified as Bronchodilator Agents.)


4.2 ATC Code

R - Respiratory system

R03 - Drugs for obstructive airway diseases

R03D - Other systemic drugs for obstructive airway diseases

R03DA - Xanthines

R03DA09 - Acefylline piperazine