P1Y

2-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Created:	2011-02-08
Last modified:	2011-06-04

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1 entries where P1Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	12

2D diagram of P1Y

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Chemical Component Summary
Name	2-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	2-[(3-bromo-4-methoxy-phenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid
Formula	C₁₃ H₁₁ Br N₂ O₅
Molecular Weight	355.141
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1nc(nc(O)c1O)Cc2cc(Br)c(OC)cc2
SMILES	CACTVS	3.370	COc1ccc(Cc2nc(O)c(O)c(n2)C(O)=O)cc1Br
SMILES	OpenEye OEToolkits	1.7.0	COc1ccc(cc1Br)Cc2nc(c(c(n2)O)O)C(=O)O
Canonical SMILES	CACTVS	3.370	COc1ccc(Cc2nc(O)c(O)c(n2)C(O)=O)cc1Br
Canonical SMILES	OpenEye OEToolkits	1.7.0	COc1ccc(cc1Br)Cc2nc(c(c(n2)O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C13H11BrN2O5/c1-21-8-3-2-6(4-7(8)14)5-9-15-10(13(19)20)11(17)12(18)16-9/h2-4,17H,5H2,1H3,(H,19,20)(H,15,16,18)
InChIKey	InChI	1.03	LQQYBZYFFRDXNT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL572124
PubChem	135566550, 54728657
ChEMBL	CHEMBL572124

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