OYW
Summary
| Name: | 4-Cl-Bn7GpppG mRNA 5 |
| Synonyms: | [[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(4-chlorophenyl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| Formula: | C27 H33 Cl N10 O18 P3 |
| Formal charge: | 1 |
| Formula weight: | 913.981 Da |
| Component type: | RNA linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(4-chlorophenyl)methyl]-6-oxidanylidene-1~{H}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H32ClN10O18P3/c28-11-3-1-10(2-4-11)5-36-9-38(21-15(36)23(44)35-27(30)33-21)25-19(42)17(40)13(54-25)7-52-58(47,48)56-59(49,50)55-57(45,46)51-6-12-16(39)18(41)24(53-12)37-8-31-14-20(37)32-26(29)34-22(14)43/h1-4,8-9,12-13,16-19,24-25,39-42H,5-7H2,(H8-,29,30,32,33,34,35,43,44,45,46,47,48,49,50)/p+1/t12?,13-,16?,17-,18?,19-,24?,25-/m1/s1 |
| InChIKey | InChI | 1.03 | YLIRYFJCSIVXAE-AGNUKMHHSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5c[n+](Cc6ccc(Cl)cc6)c7C(=O)NC(=Nc57)N)C(O)C3O |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5c[n+](Cc6ccc(Cl)cc6)c7C(=O)NC(=Nc57)N)C(O)C3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6N=C(NC7=O)N)O)O)O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6N=C(NC7=O)N)O)O)O)O)Cl |
