MRO

2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Created:	2012-11-21
Last modified:	2013-11-20

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1 entries where MRO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	6

2D diagram of MRO

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Chemical Component Summary
Name	2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	2,4-bis(oxidanylidene)-5-(2-phenylethyl)-1H-pyrimidine-6-carboxylic acid
Formula	C₁₃ H₁₂ N₂ O₄
Molecular Weight	260.245
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2
SMILES	CACTVS	3.370	OC(=O)C1=C(CCc2ccccc2)C(=O)NC(=O)N1
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)C1=C(CCc2ccccc2)C(=O)NC(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C13H12N2O4/c16-11-9(7-6-8-4-2-1-3-5-8)10(12(17)18)14-13(19)15-11/h1-5H,6-7H2,(H,17,18)(H2,14,15,16,19)
InChIKey	InChI	1.03	AKYNBWGDBBWTJA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71816172
ChEMBL	CHEMBL3990479

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