41G

5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-9-yl)ethanoyl]-2-oxidanyl-benzoic acid

Created:	2013-10-10
Last modified:	2014-09-05

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1 entries where 41G is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	11

2D diagram of 41G

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Chemical Component Summary
Name	5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-9-yl)ethanoyl]-2-oxidanyl-benzoic acid
Systematic Name (OpenEye OEToolkits)	5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-9-yl)ethanoyl]-2-oxidanyl-benzoic acid
Formula	C₁₅ H₁₄ N₅ O₅
Molecular Weight	344.302
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1c(O)ccc(c1)C(=O)C[n+]3c2N=C(NC(=O)c2n(c3)C)N
SMILES	CACTVS	3.385	Cn1c[n+](CC(=O)c2ccc(O)c(c2)C(O)=O)c3N=C(N)NC(=O)c13
SMILES	OpenEye OEToolkits	1.9.2	Cn1c[n+](c2c1C(=O)NC(=N2)N)CC(=O)c3ccc(c(c3)C(=O)O)O
Canonical SMILES	CACTVS	3.385	Cn1c[n+](CC(=O)c2ccc(O)c(c2)C(O)=O)c3N=C(N)NC(=O)c13
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cn1c[n+](c2c1C(=O)NC(=N2)N)CC(=O)c3ccc(c(c3)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C15H13N5O5/c1-19-6-20(12-11(19)13(23)18-15(16)17-12)5-10(22)7-2-3-9(21)8(4-7)14(24)25/h2-4,6H,5H2,1H3,(H4-,16,17,18,21,22,23,24,25)/p+1
InChIKey	InChI	1.03	CAIXDPVMXFUQOZ-UHFFFAOYSA-O

Related Resource References

Resource Name	Reference
PubChem	71748661, 135566675

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