Q8L
Summary
| Name: | Piclidenoson |
| Formula: | C18 H19 I N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 510.286 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3S,4R,5R)-3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-N-methyloxolane-2-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S},4~{R},5~{R})-5-[6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Ic1cccc(c1)CNc1ncnc2c1ncn2C1OC(C(O)C1O)C(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | HUJXGQILHAUCCV-MOROJQBDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)ncnc23 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4cccc(I)c4)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3NCc4cccc(c4)I)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3NCc4cccc(c4)I)O)O |
