68A

3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

Created:	2016-02-16
Last modified:	2016-03-23

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1 entries where 68A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	0
Bond Count	24
Aromatic Bond Count	5

2D diagram of 68A

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Chemical Component Summary
Name	3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
Systematic Name (OpenEye OEToolkits)	3,5-dimethyl-4-oxidanylidene-thieno[2,3-d]pyrimidine-6-carboxylic acid
Formula	C₉ H₈ N₂ O₃ S
Molecular Weight	224.236
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21N=CN(C(c1c(C)c(C(O)=O)s2)=O)C
SMILES	CACTVS	3.385	CN1C=Nc2sc(C(O)=O)c(C)c2C1=O
SMILES	OpenEye OEToolkits	2.0.4	Cc1c2c(sc1C(=O)O)N=CN(C2=O)C
Canonical SMILES	CACTVS	3.385	CN1C=Nc2sc(C(O)=O)c(C)c2C1=O
Canonical SMILES	OpenEye OEToolkits	2.0.4	Cc1c2c(sc1C(=O)O)N=CN(C2=O)C
InChI	InChI	1.03	InChI=1S/C9H8N2O3S/c1-4-5-7(15-6(4)9(13)14)10-3-11(2)8(5)12/h3H,1-2H3,(H,13,14)
InChIKey	InChI	1.03	UXEKRAQXZUUDCB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	655202
ChEMBL	CHEMBL1578072

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