QA2
Summary
Name: | N-[2-(4-aminophenyl)ethyl]adenosine |
Formula: | C18 H22 N6 O4 |
Formal charge: | 0 |
Formula weight: | 386.405 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-[2-(4-aminophenyl)ethyl]adenosine |
OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R})-2-[6-[2-(4-aminophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Nc1ccc(cc1)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
InChI | InChI | 1.03 | InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1 |
InChIKey | InChI | 1.03 | XTPOZVLRZZIEBW-SCFUHWHPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccc(CCNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1 |
SMILES | CACTVS | 3.385 | Nc1ccc(CCNc2ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH]4O)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)N |