4M2
Summary
| Name: | 3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine |
| Synonyms: | A201A |
| Formula: | C37 H50 N6 O14 |
| Formal charge: | 0 |
| Formula weight: | 802.825 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine |
| OpenEye OEToolkits | 1.9.2 | (E)-3-[4-[(2S,3S,4S,5Z)-5-[2-[(2S,3S,4R,5R,6R)-4,5-dimethoxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-1-methoxy-ethylidene]-3,4-bis(oxidanyl)oxolan-2-yl]oxyphenyl]-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-methyl-prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12ncnc(c1ncn2C6C(C(NC(C(=[C@H]c5ccc(OC4OC(=C(/COC3C(C(OC)C(C(O3)C)OC)O)OC)/C(O)C4O)cc5)C)=O)C(O6)CO)O)N(C)C |
| InChI | InChI | 1.03 | InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/b17-12+,30-22-/t18-,21-,23-,25-,26+,27+,28+,29-,31-,35-,36+,37+/m1/s1 |
| InChIKey | InChI | 1.03 | HELPZWNRUYNCJQ-NADCVASFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1[C@@H](C)O[C@H](OC/C(OC)=C2/O[C@H](Oc3ccc(cc3)\C=C(/C)C(=O)N[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)n5cnc6c(ncnc56)N(C)C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1OC |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](C)O[CH](OCC(OC)=C2O[CH](Oc3ccc(cc3)C=C(C)C(=O)N[CH]4[CH](O)[CH](O[CH]4CO)n5cnc6c(ncnc56)N(C)C)[CH](O)[CH]2O)[CH](O)[CH]1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC/C(=C/2\[C@H]([C@@H]([C@H](O2)Oc3ccc(cc3)/C=C(\C)/C(=O)N[C@@H]4[C@H](O[C@H]([C@@H]4O)n5cnc6c5ncnc6N(C)C)CO)O)O)/OC)O)OC)OC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1C(C(C(C(O1)OCC(=C2C(C(C(O2)Oc3ccc(cc3)C=C(C)C(=O)NC4C(OC(C4O)n5cnc6c5ncnc6N(C)C)CO)O)O)OC)O)OC)OC |
