CAG

GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ESTER]

Created:	1999-07-08
Last modified:	2011-06-04

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5 entries where CAG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	8
Bond Count	69
Aromatic Bond Count	16

2D diagram of CAG

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Chemical Component Summary
Name	GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ESTER]
Systematic Name (OpenEye OEToolkits)	[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(1R)-1-(2-nitrophenyl)ethyl] hydrogen phosphate
Formula	C₁₈ H₂₃ N₆ O₁₆ P₃
Molecular Weight	672.327
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1ccccc1C(OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)C4O)C
SMILES	CACTVS	3.341	C[CH](O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	CC(c1ccccc1[N+](=O)[O-])OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O
Canonical SMILES	CACTVS	3.341	C[C@@H](O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H](c1ccccc1[N+](=O)[O-])O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O
InChI	InChI	1.03	InChI=1S/C18H23N6O16P3/c1-8(9-4-2-3-5-10(9)24(28)29)38-42(32,33)40-43(34,35)39-41(30,31)36-6-11-13(25)14(26)17(37-11)23-7-20-12-15(23)21-18(19)22-16(12)27/h2-5,7-8,11,13-14,17,25-26H,6H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H3,19,21,22,27)/t8-,11-,13-,14-,17-/m1/s1
InChIKey	InChI	1.03	NYWDUFBXCCSYMK-JPDTYCKISA-N

Related Resource References

Resource Name	Reference
PubChem	5496555, 135509080

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