MRG
Summary
| Name: | N2-(3-MERCAPTOPROPYL)-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE |
| Formula: | C13 H20 N5 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 421.366 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-N-(3-sulfanylpropyl)guanosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-3-hydroxy-5-[6-oxo-2-(3-sulfanylpropylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1c2ncn(c2N=C(NCCCS)N1)C3OC(C(O)C3)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCCCS |
| SMILES | CACTVS | 3.341 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCCCS |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)NCCCS |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)NCCCS |
| InChI | InChI | 1.03 | InChI=1S/C13H20N5O7PS/c19-7-4-9(25-8(7)5-24-26(21,22)23)18-6-15-10-11(18)16-13(17-12(10)20)14-2-1-3-27/h6-9,19,27H,1-5H2,(H2,21,22,23)(H2,14,16,17,20)/t7-,8+,9+/m0/s1 |
| InChIKey | InChI | 1.03 | WHYGVXCTIDHHFD-DJLDLDEBSA-N |
