1EI
Summary
| Name: | 5'-O-(L-alpha-glutamylsulfamoyl)inosine |
| Formula: | C15 H20 N6 O10 S |
| Formal charge: | 0 |
| Formula weight: | 476.419 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-(L-alpha-glutamylsulfamoyl)inosine |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-azanyl-5-[[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxysulfonylamino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C15H20N6O10S/c16-6(1-2-8(22)23)13(26)20-32(28,29)30-3-7-10(24)11(25)15(31-7)21-5-19-9-12(21)17-4-18-14(9)27/h4-7,10-11,15,24-25H,1-3,16H2,(H,20,26)(H,22,23)(H,17,18,27)/t6-,7+,10+,11+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | CVAFSXWGULKSTF-WERHYGNASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CCC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23 |
| SMILES | CACTVS | 3.370 | N[CH](CCC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CCC(=O)O)N)O)O)N=CNC2=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)O)N)O)O)N=CNC2=O |
