I7U

3-methyl-7~{H}-purine-2,6-dione

Created:	2023-07-27
Last modified:	2025-04-16

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1 entries where I7U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	5

2D diagram of I7U

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Chemical Component Summary
Name	3-methyl-7~{H}-purine-2,6-dione
Synonyms	3-Methylxanthine; 1076-22-8
Systematic Name (OpenEye OEToolkits)	3-methyl-7~{H}-purine-2,6-dione
Formula	C₆ H₆ N₄ O₂
Molecular Weight	166.137
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1C(=O)NC(=O)c2[nH]cnc12
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c([nH]cn2)C(=O)NC1=O
Canonical SMILES	CACTVS	3.385	CN1C(=O)NC(=O)c2[nH]cnc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1c2c([nH]cn2)C(=O)NC1=O
InChI	InChI	1.06	InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey	InChI	1.06	GMSNIKWWOQHZGF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	70639
ChEMBL	CHEMBL619
ChEBI	CHEBI:62208, CHEBI:62207

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.