A1H3J

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

Created:	2024-02-05
Last modified:	2025-01-08

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1 entries where A1H3J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	11

2D diagram of A1H3J

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Chemical Component Summary
Name	8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7~{H}-purine-2,6-dione
Systematic Name (OpenEye OEToolkits)	8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7~{H}-purine-2,6-dione
Formula	C₁₉ H₂₂ N₄ O₄
Molecular Weight	370.402
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCN1C(=O)N(CC)c2nc([nH]c2C1=O)C=Cc3ccc(OC)c(OC)c3
SMILES	OpenEye OEToolkits	2.0.7	CCN1c2c([nH]c(n2)C=Cc3ccc(c(c3)OC)OC)C(=O)N(C1=O)CC
Canonical SMILES	CACTVS	3.385	CCN1C(=O)N(CC)c2nc([nH]c2C1=O)/C=C/c3ccc(OC)c(OC)c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCN1c2c([nH]c(n2)/C=C/c3ccc(c(c3)OC)OC)C(=O)N(C1=O)CC
InChI	InChI	1.06	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+
InChIKey	InChI	1.06	IZFYJVITWLNDJA-CSKARUKUSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.