L4S
Summary
| Name: | 2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine |
| Formula: | C25 H29 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 523.541 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[1-[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl]-1,2,3-triazol-4-yl]-2-[(1~{S},2~{R})-2-(2-hydroxyphenyl)carbonylcyclopentyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(Nc3nnn(CC2C(CC(N1C=CC(N)=NC1=O)O2)O)c3)CC5CCCC5C(c4ccccc4O)=O |
| InChI | InChI | 1.03 | InChI=1S/C25H29N7O6/c26-20-8-9-32(25(37)27-20)23-11-18(34)19(38-23)12-31-13-21(29-30-31)28-22(35)10-14-4-3-6-15(14)24(36)16-5-1-2-7-17(16)33/h1-2,5,7-9,13-15,18-19,23,33-34H,3-4,6,10-12H2,(H,28,35)(H2,26,27,37)/t14-,15+,18-,19+,23+/m0/s1 |
| InChIKey | InChI | 1.03 | QYQWONZWXIVWAC-CBSYKJJGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](Cn3cc(NC(=O)C[C@@H]4CCC[C@H]4C(=O)c5ccccc5O)nn3)O2 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](Cn3cc(NC(=O)C[CH]4CCC[CH]4C(=O)c5ccccc5O)nn3)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C(=O)[C@@H]2CCC[C@H]2CC(=O)Nc3cn(nn3)C[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=NC5=O)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C(=O)C2CCCC2CC(=O)Nc3cn(nn3)CC4C(CC(O4)N5C=CC(=NC5=O)N)O)O |
