HFY
Summary
| Name: | 8-{[(2-chlorophenyl)methyl]amino}adenosine |
| Formula: | C17 H19 Cl N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 406.824 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 8-{[(2-chlorophenyl)methyl]amino}adenosine |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[(2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC4C(n2c(nc1c(N)ncnc12)NCc3ccccc3Cl)OC(CO)C4O |
| InChI | InChI | 1.03 | InChI=1S/C17H19ClN6O4/c18-9-4-2-1-3-8(9)5-20-17-23-11-14(19)21-7-22-15(11)24(17)16-13(27)12(26)10(6-25)28-16/h1-4,7,10,12-13,16,25-27H,5-6H2,(H,20,23)(H2,19,21,22)/t10-,12-,13-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | HXRSLQGBEUJHPP-XNIJJKJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccccc4Cl)nc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccccc4Cl)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)CNc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)CNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N)Cl |
