6CG
Summary
| Name: | 5'-S-phosphono-5'-thioguanosine |
| Synonyms: | TrpGMPS hydrolysis product |
| Formula: | C10 H14 N5 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 379.286 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-S-phosphono-5'-thioguanosine |
| OpenEye OEToolkits | 2.0.4 | [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=2(Nc1n(cnc1C(N=2)=O)C3C(C(C(CSP(O)(O)=O)O3)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-24-23(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | GPKODAQOVIGWBY-UUOKFMHZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2ncn([C@@H]3O[C@H](CS[P](O)(O)=O)[C@@H](O)[C@H]3O)c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2ncn([CH]3O[CH](CS[P](O)(O)=O)[CH](O)[CH]3O)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSP(=O)(O)O)O)O)NC(=NC2=O)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1nc2c(n1C3C(C(C(O3)CSP(=O)(O)O)O)O)NC(=NC2=O)N |
