MGO
Summary
| Name: | [[(2R,3S,4R,5R)-5-(6-AMINO-3-METHYL-4-OXO-5H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHOXY-HYDROXY-PHOSPHORYL] PHOSPHONO HYDROGEN PHOSPHATE |
| Formula: | C12 H20 N4 O14 P3 |
| Formal charge: | 1 |
| Formula weight: | 537.227 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 6-amino-1-{5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-3-methyl-4-oxo-4,5-dihydro-1H-imidazo[4,5-c]pyridin-3-ium |
| OpenEye OEToolkits | 1.5.0 | [[(2R,3S,4R,5R)-5-(6-amino-3-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n1c[n+](c2c1C=C(N)NC2=O)C)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | C[n+]1cn([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3C=C(N)NC(=O)c13 |
| SMILES | CACTVS | 3.341 | C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3C=C(N)NC(=O)c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[n+]1cn(c2c1C(=O)NC(=C2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C[n+]1cn(c2c1C(=O)NC(=C2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H19N4O14P3/c1-15-4-16(5-2-7(13)14-11(19)8(5)15)12-10(18)9(17)6(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4,6,9-10,12,17-18H,3H2,1H3,(H6-,13,14,19,20,21,22,23,24,25,26)/p+1/t6-,9-,10-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | LPHBJZOLBGBNJF-XYHAGOFUSA-O |
