8TX

8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione

Created:	2010-01-21
Last modified:	2011-06-04

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1 entries where 8TX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	16
Chiral Atom Count	0
Bond Count	17
Aromatic Bond Count	0

2D diagram of 8TX

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Chemical Component Summary
Name	8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione
Systematic Name (OpenEye OEToolkits)	8-sulfanylidene-7,9-dihydro-3H-purine-2,6-dione
Formula	C₅ H₄ N₄ O₂ S
Molecular Weight	184.176
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	O=C1NC(=O)C2=C(N1)NC(=S)N2
SMILES	OpenEye OEToolkits	1.7.0	C12=C(NC(=O)NC1=O)NC(=S)N2
Canonical SMILES	CACTVS	3.352	O=C1NC(=O)C2=C(N1)NC(=S)N2
Canonical SMILES	OpenEye OEToolkits	1.7.0	C12=C(NC(=O)NC1=O)NC(=S)N2
InChI	InChI	1.03	InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)9-3)8-5(12)6-1/h(H4,6,7,8,9,10,11,12)
InChIKey	InChI	1.03	KFQXXACDWBTCDT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	5165698, 230384
ChEMBL	CHEMBL1230639

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.