PGS
Summary
| Name: | 2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE |
| Formula: | C10 H15 N4 O10 P2 S |
| Formal charge: | 1 |
| Formula weight: | 445.259 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 9-(5-O-phosphono-beta-D-ribofuranosyl)-6-(phosphonosulfanyl)-9H-purin-1-ium |
| OpenEye OEToolkits | 1.5.0 | [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-6-yl]sulfanylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)Sc1c2ncn(c2nc[nH+]1)C3OC(C(O)C3O)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(S[P](O)(O)=O)[nH+]cnc23 |
| SMILES | CACTVS | 3.341 | O[CH]1[CH](CO[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(S[P](O)(O)=O)[nH+]cnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)SP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)SP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | NYBPOGVUIOPXHI-KQYNXXCUSA-O |
