S96
Summary
| Name: | (7P)-3-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-7-(thiophen-2-yl)-3H-imidazo[4,5-b]pyridine |
| Formula: | C15 H18 N3 O13 P3 S |
| Formal charge: | 0 |
| Formula weight: | 573.302 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (7P)-3-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-7-(thiophen-2-yl)-3H-imidazo[4,5-b]pyridine |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R})-3,4-bis(oxidanyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)n1cnc2c(ccnc21)c1cccs1 |
| InChI | InChI | 1.06 | InChI=1S/C15H18N3O13P3S/c19-12-9(6-28-33(24,25)31-34(26,27)30-32(21,22)23)29-15(13(12)20)18-7-17-11-8(3-4-16-14(11)18)10-2-1-5-35-10/h1-5,7,9,12-13,15,19-20H,6H2,(H,24,25)(H,26,27)(H2,21,22,23)/t9-,12-,13-,15-/m1/s1 |
| InChIKey | InChI | 1.06 | SAOUNFXHOUBCDP-QGMIFYJMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(ccnc23)c4sccc4 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(ccnc23)c4sccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)c2ccnc3c2ncn3C4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)c2ccnc3c2ncn3C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
