GX1
Summary
| Name: | 2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}guanosine |
| Formula: | C12 H19 N6 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 406.355 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}guanosine |
| OpenEye OEToolkits | 1.6.1 | [(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-N-(2-sulfanylethyl)phosphonamidic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=P(O)(OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O)NCCS |
| SMILES_CANONICAL | CACTVS | 3.352 | NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)NCCS)O3 |
| SMILES | CACTVS | 3.352 | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)NCCS)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(NCCS)O)O)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1nc2c(n1C3CC(C(O3)COP(=O)(NCCS)O)O)N=C(NC2=O)N |
| InChI | InChI | 1.03 | InChI=1S/C12H19N6O6PS/c13-12-16-10-9(11(20)17-12)14-5-18(10)8-3-6(19)7(24-8)4-23-25(21,22)15-1-2-26/h5-8,19,26H,1-4H2,(H2,15,21,22)(H3,13,16,17,20)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | VONCJIFEOZVCEV-XLPZGREQSA-N |
