G1G

7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-GUANOSINE

Created:	2007-04-03
Last modified:	2011-06-04

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1 entries where G1G is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	85
Chiral Atom Count	11
Bond Count	90
Aromatic Bond Count	10

2D diagram of G1G

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Chemical Component Summary
Name	7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-GUANOSINE
Systematic Name (OpenEye OEToolkits)	[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxy-oxolan-2-yl]methyl hydrogen phosphate
Formula	C₂₂ H₃₂ N₁₀ O₁₈ P₃
Molecular Weight	817.467
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1NC(=Nc2c1n(c[n+]2C3OC(C(O)C3O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=O)C(OC)C6O)C)N
SMILES	CACTVS	3.341	CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)[n+]3cn(C)c4C(=O)NC(=Nc34)N)O[CH]1n5cnc6C(=O)NC(=Nc56)N
SMILES	OpenEye OEToolkits	1.5.0	Cn1c[n+](c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)OC)O)O)O
Canonical SMILES	CACTVS	3.341	CO[C@@H]1[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]3cn(C)c4C(=O)NC(=Nc34)N)O[C@H]1n5cnc6C(=O)NC(=Nc56)N
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cn1c[n+](c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)OC)O)O)O
InChI	InChI	1.03	InChI=1S/C22H31N10O18P3/c1-30-6-32(16-10(30)18(37)29-22(24)27-16)19-13(35)11(33)7(47-19)3-45-51(38,39)49-53(42,43)50-52(40,41)46-4-8-12(34)14(44-2)20(48-8)31-5-25-9-15(31)26-21(23)28-17(9)36/h5-8,11-14,19-20,33-35H,3-4H2,1-2H3,(H8-,23,24,26,27,28,29,36,37,38,39,40,41,42,43)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey	InChI	1.03	CUWKXCJRSKNYSN-XPWFQUROSA-O

Related Resource References

Resource Name	Reference
PubChem	16750068, 135566318

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.