6AT
Summary
| Name: | 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate) |
| Synonyms: | 2-methylthio-adenosine-5'-triphosphate |
| Formula: | C11 H18 N5 O13 P3 S |
| Formal charge: | 0 |
| Formula weight: | 553.273 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 1.7.6 | [[(2R,3S,4R,5R)-5-(6-azanyl-2-methylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | XNOBOKJVOTYSJV-KQYNXXCUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1 |
| SMILES | CACTVS | 3.385 | CSc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CSc1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N |
