1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine;dihydrate

2.1.2 InChI

InChI=1S/2C7H8N4O2.C2H8N2.2H2O/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4;;/h2*3H,1-2H3,(H,8,9);1-4H2;2*1H2

2.1.3 InChI Key

FXNJPZOEDHBGEY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N.O.O

2.2 Other Identifiers

2.2.1 UNII

C229N9DX94

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 5897-66-5

2. C229n9dx94

3. 1,3-dimethyl-7h-purine-2,6-dione;ethane-1,2-diamine;dihydrate

4. 1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione Hemiethane-1,2-diamine Salt Dihydrate

5. Amirophylline

6. Unii-c229n9dx94

7. 72487-55-9

8. Niosh/xh5602000

9. Dtxsid50207709

10. Theophylline-ethylenediamine Hydrate

11. Aminophylline Dihydrate [vandf]

12. Aminophylline Dihydrate [who-dd]

13. Xh56020000

14. Aminophylline Dihydrate [usp Monograph]

15. D11630

16. Theophylline And Ethylenediamine Hydrate

17. Q27275080

18. Theophylline, Compd. With Ethylenediamine, Hydrate (2:1:2)

19. Theophylline-ethylenediamine Dihydrate [ep Monograph]

20. 1,3-dimethyl-1h-purine-2,6(3h,9h)-dione Compound With Ethane-1,2-diamine (2:1) Dihydrate

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₈N₁₀O₆
Molecular Weight	456.46 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	1
Exact Mass	456.21932865 g/mol
Monoisotopic Mass	456.21932865 g/mol
Topological Polar Surface Area	193 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	273
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	5

Amirophylline