U4V
Summary
| Name: | 3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine |
| Formula: | C19 H23 N7 O6 S |
| Formal charge: | 0 |
| Formula weight: | 477.494 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine |
| OpenEye OEToolkits | 2.0.7 | 4-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methylamino]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(S(=O)(=O)N)ccc(cc1)NCc4nnn(C3CC(N2C=C(C(=O)NC2=O)C)OC3CO)c4 |
| InChI | InChI | 1.03 | InChI=1S/C19H23N7O6S/c1-11-8-25(19(29)22-18(11)28)17-6-15(16(10-27)32-17)26-9-13(23-24-26)7-21-12-2-4-14(5-3-12)33(20,30)31/h2-5,8-9,15-17,21,27H,6-7,10H2,1H3,(H2,20,30,31)(H,22,28,29)/t15-,16+,17+/m0/s1 |
| InChIKey | InChI | 1.03 | JHJCKCYGIJXIQG-GVDBMIGSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CN([C@H]2C[C@@H]([C@@H](CO)O2)n3cc(CNc4ccc(cc4)[S](N)(=O)=O)nn3)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC1=CN([CH]2C[CH]([CH](CO)O2)n3cc(CNc4ccc(cc4)[S](N)(=O)=O)nn3)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)n3cc(nn3)CNc4ccc(cc4)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)n3cc(nn3)CNc4ccc(cc4)S(=O)(=O)N |
