XKK
Summary
| Name: | 5'-O-[N-(3-Indolepropionic acid)sulfamoyl] 2-aminoethenoadenosine |
| Synonyms: | [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate |
| Formula: | C23 H24 N8 O7 S |
| Formal charge: | 0 |
| Formula weight: | 556.551 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H24N8O7S/c24-23-28-21-17(20-25-7-8-30(20)23)27-11-31(21)22-19(34)18(33)15(38-22)10-37-39(35,36)29-16(32)6-5-12-9-26-14-4-2-1-3-13(12)14/h1-4,7-9,11,15,18-19,22,26,33-34H,5-6,10H2,(H2,24,28)(H,29,32)/t15-,18-,19-,22-/m1/s1 |
| InChIKey | InChI | 1.06 | UXQPTDCOLAEKOF-CIVUBGFFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](CO[S](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O |
| SMILES | CACTVS | 3.385 | Nc1nc2n(cnc2c3nccn13)[CH]4O[CH](CO[S](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[CH](O)[CH]4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c[nH]2)CCC(=O)NS(=O)(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc(n6c5ncc6)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c[nH]2)CCC(=O)NS(=O)(=O)OCC3C(C(C(O3)n4cnc5c4nc(n6c5ncc6)N)O)O |
