Q3V
Summary
| Name: | N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine |
| Formula: | C15 H21 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 351.358 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[[(~{E})-3-methyl-4-oxidanyl-but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C/C(CO)=C\CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | GOSWTRUMMSCNCW-HNNGNKQASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(/CO)=C\CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | CC(CO)=CCNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C(=C\CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O)CO |
