W86

5-{4-[4-(methoxycarbonyl)phenyl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Created:	2013-03-18
Last modified:	2014-03-12

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1 entries where W86 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	6

2D diagram of W86

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Chemical Component Summary
Name	5-{4-[4-(methoxycarbonyl)phenyl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid
Formula	C₁₇ H₁₈ N₂ O₆
Molecular Weight	346.335
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc2ccc(C(=O)OC)cc2
SMILES	CACTVS	3.370	COC(=O)c1ccc(CCCCC2=C(NC(=O)NC2=O)C(O)=O)cc1
SMILES	OpenEye OEToolkits	1.7.6	COC(=O)c1ccc(cc1)CCCCC2=C(NC(=O)NC2=O)C(=O)O
Canonical SMILES	CACTVS	3.370	COC(=O)c1ccc(CCCCC2=C(NC(=O)NC2=O)C(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	COC(=O)c1ccc(cc1)CCCCC2=C(NC(=O)NC2=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C17H18N2O6/c1-25-16(23)11-8-6-10(7-9-11)4-2-3-5-12-13(15(21)22)18-17(24)19-14(12)20/h6-9H,2-5H2,1H3,(H,21,22)(H2,18,19,20,24)
InChIKey	InChI	1.03	PWNZPCSVTUHWKU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	73167556
ChEMBL	CHEMBL3991171

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