4EY
Summary
| Name: | 3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium |
| Synonyms: | Dithiodinicotinic acid mononucleotide |
| Formula: | C12 H15 N O8 P S2 |
| Formal charge: | 1 |
| Formula weight: | 396.353 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium |
| OpenEye OEToolkits | 2.0.7 | 1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-5-methanethioyl-pyridin-1-ium-3-carbothioic S-acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(S)c1cc(c[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O)C=S |
| InChI | InChI | 1.06 | InChI=1S/C12H14NO8PS2/c14-9-8(4-20-22(17,18)19)21-11(10(9)15)13-2-6(5-23)1-7(3-13)12(16)24/h1-3,5,8-11,14-15H,4H2,(H2-,16,17,18,19,24)/p+1/t8-,9-,10-,11-/m1/s1 |
| InChIKey | InChI | 1.06 | NSIYRWZYSRADIJ-GWOFURMSSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2cc(C=S)cc(c2)C(S)=O |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)[n+]2cc(C=S)cc(c2)C(S)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(c[n+](cc1C(=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C=S |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c[n+](cc1C(=O)S)C2C(C(C(O2)COP(=O)(O)O)O)O)C=S |
