AT9
Summary
| Name: | [[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| Synonyms: | AT-9010 |
| Formula: | C11 H17 F N5 O13 P3 |
| Formal charge: | 0 |
| Formula weight: | 539.198 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H17FN5O13P3/c1-11(12)6(18)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | GFEXCNGIPRYQFE-GITKWUPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N |
| SMILES | CACTVS | 3.385 | C[C]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F |
