BGO
Summary
| Name: | 3'-O-(N-methylanthraniloyl)guanosine-5'-diphosphate |
| Formula: | C18 H22 N6 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 576.348 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3'-O-[2-(methylamino)benzoyl]guanosine 5'-(trihydrogen diphosphate) |
| OpenEye OEToolkits | 1.7.2 | [(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=C(N)NC1=O)C(O)C4OC(=O)c3ccccc3NC |
| InChI | InChI | 1.03 | InChI=1S/C18H22N6O12P2/c1-20-9-5-3-2-4-8(9)17(27)35-13-10(6-33-38(31,32)36-37(28,29)30)34-16(12(13)25)24-7-21-11-14(24)22-18(19)23-15(11)26/h2-5,7,10,12-13,16,20,25H,6H2,1H3,(H,31,32)(H2,28,29,30)(H3,19,22,23,26)/t10-,12-,13-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | DAJQUPOUYBWRQQ-XNIJJKJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N |
| SMILES | CACTVS | 3.370 | CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)CO[P@](=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)O |
