CAS 155270-98-7

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione

2.1.2 InChI

InChI=1S/C19H22N4O4/c1-5-22-17-16(18(24)23(6-2)19(22)25)20-15(21-17)10-8-12-7-9-13(26-3)14(11-12)27-4/h7-11H,5-6H2,1-4H3,(H,20,21)/b10-8+

2.1.3 InChI Key

IZFYJVITWLNDJA-CSKARUKUSA-N

2.1.4 Canonical SMILES

CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C=CC3=CC(=C(C=C3)OC)OC

2.1.5 Isomeric SMILES

CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=C(C=C3)OC)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 155270-98-7

2. (e)-8-(3,4-dimethoxystyryl)-1,3-diethylxanthine

3. 8-[(e)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7h-purine-2,6-dione

4. Chembl3736368

5. 8-[(1e)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,9-dihydro-1h-purine-2,6-dione

6. (e)-1,3-diethyl-8-(2-(3,4-dimethoxyphenyl)ethenyl)-3,7-dihydro-1h-purine-2,6-dione

7. 1h-purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3,4-dimethoxyphenyl)ethenyl)-, (e)-

8. Schembl7310635

9. Schembl7310644

10. Bdbm50499051

11. Akos016011921

12. Ls-126704

13. 1,3-diethyl-8-(3,4-dimethoxystyryl)xanthine

14. A883660

15. 8-[(e)-3,4-dimethoxystyryl]-1,3-diethyl-1h-purine-2,6(3h,7h)-dione

16. 8-[(1e)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

2.3 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₂N₄O₄
Molecular Weight	370.4 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	87.8
Heavy Atom Count	27
Formal Charge	0
Complexity	584
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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