IXN
Summary
| Name: | 2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-{[(2-hydroxyphenyl)carbonyl]sulfamoyl}adenosine |
| Synonyms: | 2-(4-n-dodecyl-1,2,3-triazol-1-yl)-5'-O-[N-(2-hydroxybenzoyl)sulfamoyl]adenosine |
| Formula: | C31 H43 N9 O8 S |
| Formal charge: | 0 |
| Formula weight: | 701.794 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-[(2-hydroxybenzoyl)sulfamoyl]adenosine |
| OpenEye OEToolkits | 1.7.0 | [(2R,3S,4R,5R)-5-[6-azanyl-2-(4-dodecyl-1,2,3-triazol-1-yl)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl N-(2-hydroxyphenyl)carbonylsulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1ccccc1O)NS(=O)(=O)OCC5OC(n3cnc2c(nc(nc23)n4nnc(c4)CCCCCCCCCCCC)N)C(O)C5O |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCc1cn(nn1)c2nc(N)c3ncn([C@@H]4O[C@H](CO[S](=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2 |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCc1cn(nn1)c2nc(N)c3ncn([CH]4O[CH](CO[S](=O)(=O)NC(=O)c5ccccc5O)[CH](O)[CH]4O)c3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCc1cn(nn1)c2nc(c3c(n2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O)c5ccccc5O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCc1cn(nn1)c2nc(c3c(n2)n(cn3)C4C(C(C(O4)COS(=O)(=O)NC(=O)c5ccccc5O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C31H43N9O8S/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-40(38-36-20)31-34-27(32)24-28(35-31)39(19-33-24)30-26(43)25(42)23(48-30)18-47-49(45,46)37-29(44)21-15-12-13-16-22(21)41/h12-13,15-17,19,23,25-26,30,41-43H,2-11,14,18H2,1H3,(H,37,44)(H2,32,34,35)/t23-,25-,26-,30-/m1/s1 |
| InChIKey | InChI | 1.03 | IZIYHQKZTVZLLO-NYBSAPDNSA-N |
