9SI
Summary
| Name: | [(2R,3S,4R,5R)-5-[1-[[4-(aminomethyl)phenyl]methyl]-6-azanyl-purin-1-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
| Synonyms: | 1-benzylamine-adenosine |
| Formula: | C18 H24 N6 O7 P |
| Formal charge: | 1 |
| Formula weight: | 467.393 Da |
| Component type: | RNA linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-[1-[[4-(aminomethyl)phenyl]methyl]-6-azanyl-purin-1-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H23N6O7P/c19-5-10-1-3-11(4-2-10)6-23-8-22-17-13(16(23)20)21-9-24(17)18-15(26)14(25)12(31-18)7-30-32(27,28)29/h1-4,8-9,12,14-15,18,20,25-26H,5-7,19H2,(H2,27,28,29)/p+1/t12-,14-,15-,18-/m1/s1 |
| InChIKey | InChI | 1.06 | BZYUSKWOMPCXQZ-SCFUHWHPSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1ccc(C[n+]2cnc3n(cnc3c2N)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O)cc1 |
| SMILES | CACTVS | 3.385 | NCc1ccc(C[n+]2cnc3n(cnc3c2N)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN)C[n+]2cnc3c(c2N)ncn3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN)C[n+]2cnc3c(c2N)ncn3C4C(C(C(O4)COP(=O)(O)O)O)O |
