0J2

(3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid

Created:	2012-01-20
Last modified:	2012-01-20

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1 entries where 0J2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	1
Bond Count	31
Aromatic Bond Count	0

2D diagram of 0J2

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Chemical Component Summary
Name	(3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid
Systematic Name (OpenEye OEToolkits)	(3R)-3-[7-azanyl-4,5-bis(oxidanylidene)-1,6-dihydropyrimido[4,5-c]pyridazin-3-yl]butanoic acid
Formula	C₁₀ H₁₁ N₅ O₄
Molecular Weight	265.225
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C
SMILES	CACTVS	3.370	C[CH](CC(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
SMILES	OpenEye OEToolkits	1.7.6	CC(CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N2)N
Canonical SMILES	CACTVS	3.370	C[C@H](CC(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@H](CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N2)N
InChI	InChI	1.03	InChI=1S/C10H11N5O4/c1-3(2-4(16)17)6-7(18)5-8(15-14-6)12-10(11)13-9(5)19/h3H,2H2,1H3,(H,16,17)(H4,11,12,13,15,18,19)/t3-/m1/s1
InChIKey	InChI	1.03	KXEAQLNQKVKEGT-GSVOUGTGSA-N

Related Resource References

Resource Name	Reference
PubChem	56851699, 135566689

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