Guarana

Synopsis, Chemistry

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Also known as: 30958-52-2, Mls000737994, 5436-38-4, 8-morpholino-caffeine, 1,3,7-trimethyl-8-morpholino-1h-purine-2,6(3h,7h)-dione, Smr000104554

Molecular Formula

C₁₂H₁₇N₅O₃

Molecular Weight

279.30 g/mol

InChI Key

LZQBJEYAJKIENE-UHFFFAOYSA-N

1 2D Structure

Guarana

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3,7-trimethyl-8-morpholin-4-ylpurine-2,6-dione

2.1.2 InChI

InChI=1S/C12H17N5O3/c1-14-8-9(15(2)12(19)16(3)10(8)18)13-11(14)17-4-6-20-7-5-17/h4-7H2,1-3H3

2.1.3 InChI Key

LZQBJEYAJKIENE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(N=C1N3CCOCC3)N(C(=O)N(C2=O)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 30958-52-2

2. Mls000737994

3. 5436-38-4

4. 8-morpholino-caffeine

5. 1,3,7-trimethyl-8-morpholino-1h-purine-2,6(3h,7h)-dione

6. Smr000104554

7. Nsc21709

8. 8-morpholinocaffeine

9. Guarana Seed P.e.

10. Cambridge Id 5849104

11. Oprea1_085265

12. Oprea1_306848

13. Mls000108600

14. F1070-0203

15. Chembl1446123

16. Dtxsid20184937

17. Hms2167j16

18. Hms3316b01

19. Zinc110365

20. 1,3,7-trimethyl-8-morpholin-4-yl-3,7-dihydro-purine-2,6-dione

21. Nsc-21709

22. Stk089110

23. Akos000677931

24. Vu0229545-4

25. Ab00099201-01

26. Sr-01000469703

27. Sr-01000469703-1

28. 1,3,7-trimethyl-8-morpholino-3,7-dihydro-1 H -purine-2,6-dione

29. 1,3,7-trimethyl-8-(morpholin-4-yl)-3,7-dihydro-1h-purine-2,6-dione

30. 1,3,7-trimethyl-8-morpholin-4-yl-3,7-dihydro-1h-purine-2,6-dione

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₇N₅O₃
Molecular Weight	279.30 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	279.13313942 g/mol
Monoisotopic Mass	279.13313942 g/mol
Topological Polar Surface Area	70.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	425
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