12A
Summary
| Name: | 2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE-5'-MONOPHOSPHATE |
| Formula: | C16 H23 N6 O11 P S |
| Formal charge: | 0 |
| Formula weight: | 538.426 Da |
| Component type: | RNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3R)-2-({[9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2-(methylsulfanyl)-9H-purin-6-yl]carbamoyl}amino)-3-hydroxybutanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S,3R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-methylsulfanyl-purin-6-yl]carbamoylamino]-3-hydroxy-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)Nc3nc(SC)nc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1 |
| SMILES | CACTVS | 3.341 | CSc1nc(NC(=O)N[CH]([CH](C)O)C(O)=O)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]([C@@H](C(=O)O)NC(=O)Nc1c2c(nc(n1)SC)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(C(=O)O)NC(=O)Nc1c2c(nc(n1)SC)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H23N6O11PS/c1-5(23)7(14(26)27)18-15(28)19-11-8-12(21-16(20-11)35-2)22(4-17-8)13-10(25)9(24)6(33-13)3-32-34(29,30)31/h4-7,9-10,13,23-25H,3H2,1-2H3,(H,26,27)(H2,29,30,31)(H2,18,19,20,21,28)/t5-,6-,7+,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | CVAJCPGRFVTHBT-DWVDDHQFSA-N |
