K39
Summary
| Name: | 2'-methoxyethyl-guanosine-5'-thiophosphate |
| Synonyms: | 2-azanyl-9-[(2R,3R,4R,5R)-5-[bis(oxidanyl)phosphinothioyloxymethyl]-3-(2-methoxyethoxy)-4-oxidanyl-oxolan-2-yl]-1H-purin-6-one |
| Formula: | C13 H20 N5 O8 P S |
| Formal charge: | 0 |
| Formula weight: | 437.365 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-azanyl-9-[(2~{R},3~{R},4~{R},5~{R})-5-[bis(oxidanyl)phosphinothioyloxymethyl]-3-(2-methoxyethoxy)-4-oxidanyl-oxolan-2-yl]-1~{H}-purin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H20N5O8PS/c1-23-2-3-24-9-8(19)6(4-25-27(21,22)28)26-12(9)18-5-15-7-10(18)16-13(14)17-11(7)20/h5-6,8-9,12,19H,2-4H2,1H3,(H2,21,22,28)(H3,14,16,17,20)/t6-,8-,9-,12-/m1/s1 |
| InChIKey | InChI | 1.06 | QOLXKMFPGMBQJQ-WOUKDFQISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=S)O[C@H]1n2cnc3C(=O)NC(=Nc23)N |
| SMILES | CACTVS | 3.385 | COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=S)O[CH]1n2cnc3C(=O)NC(=Nc23)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COCCO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=S)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COCCOC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=S)(O)O)O |
