A1CQ3
Summary
| Name: | 6-(methylsulfanyl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine |
| Formula: | C11 H15 N4 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 378.298 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 6-(methylsulfanyl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-methylsulfanylpurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OCC1OC(n2cnc3c2ncnc3SC)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/t5-,7-,8-,11-/m1/s1 |
| InChIKey | InChI | 1.06 | BMYFUCYXRGTQQL-IOSLPCCCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | CSc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O |
