B54

4-{3-[(2-amino-5-nitroso-6-oxo-1,6-dihydropyrimidin-4-yl)amino]propoxy}benzoic acid

Created:	2009-05-05
Last modified:	2011-06-04

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1 entries where B54 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	6

2D diagram of B54

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Chemical Component Summary
Name	4-{3-[(2-amino-5-nitroso-6-oxo-1,6-dihydropyrimidin-4-yl)amino]propoxy}benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[3-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]propoxy]benzoic acid
Formula	C₁₄ H₁₅ N₅ O₅
Molecular Weight	333.299
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(N=O)=C(N=C(N)N1)NCCCOc2ccc(C(=O)O)cc2
SMILES	CACTVS	3.341	NC1=NC(=C(N=O)C(=O)N1)NCCCOc2ccc(cc2)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)O)OCCCNC2=C(C(=O)NC(=N2)N)N=O
Canonical SMILES	CACTVS	3.341	NC1=NC(=C(N=O)C(=O)N1)NCCCOc2ccc(cc2)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)O)OCCCNC2=C(C(=O)NC(=N2)N)N=O
InChI	InChI	1.03	InChI=1S/C14H15N5O5/c15-14-17-11(10(19-23)12(20)18-14)16-6-1-7-24-9-4-2-8(3-5-9)13(21)22/h2-5H,1,6-7H2,(H,21,22)(H4,15,16,17,18,20)
InChIKey	InChI	1.03	DEMFGJNJURCTNT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	44373851, 135566468
ChEMBL	CHEMBL161604

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