G1G
Summary
| Name: | 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-GUANOSINE |
| Formula: | C22 H32 N10 O18 P3 |
| Formal charge: | 1 |
| Formula weight: | 817.467 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-amino-9-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-{[(R)-{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxy-4-methoxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | [[[(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 |
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_CANONICAL | 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 |
| 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_CANONICAL | 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 |
| 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 |
| 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 |
