Etofylline Nicotinate

Synopsis, Chemistry

DOSSIERs // Finished Dosage Formulations

7 Dossiers, 7 South Africa

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Also known as: 13425-39-3, 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl pyridine-3-carboxylate, Sn6d1v68dl, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purin-7-yl)ethyl nicotinate, Unii-sn6d1v68dl, Einecs 236-544-2

Molecular Formula

C₁₅H₁₅N₅O₄

Molecular Weight

329.31 g/mol

InChI Key

ZWIAODBBEZGVPY-UHFFFAOYSA-N

FDA UNII

SN6D1V68DL

Etofylline nicotinate, a theophylline derivative, is a drug that causes vasodilation and relaxation of smooth muscle.

1 2D Structure

Etofylline Nicotinate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl pyridine-3-carboxylate

2.1.2 InChI

InChI=1S/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3

2.1.3 InChI Key

ZWIAODBBEZGVPY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOC(=O)C3=CN=CC=C3

2.2 Other Identifiers

2.2.1 UNII

SN6D1V68DL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 13425-39-3

2. 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl Pyridine-3-carboxylate

3. Sn6d1v68dl

4. 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purin-7-yl)ethyl Nicotinate

5. Unii-sn6d1v68dl

6. Einecs 236-544-2

7. Schembl1649975

8. Chembl3707239

9. Dtxsid30158609

10. Chebi:135405

11. Etofylline Nicotinate [mi]

12. Zinc5425173

13. Etofylline Nicotinate [who-dd]

14. Db13842

15. Q15408405

16. 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)ethyl Nicotinate

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₅N₅O₄
Molecular Weight	329.31 g/mol
XLogP3	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	329.11240398 g/mol
Monoisotopic Mass	329.11240398 g/mol
Topological Polar Surface Area	97.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	528
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	1