UTB
Summary
| Name: | 1-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-(2-pyren-1-ylethynyl)pyrimidine-2,4-dione |
| Formula: | C27 H20 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 452.458 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-(2-pyren-1-ylethynyl)pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H20N2O5/c30-14-22-21(31)12-23(34-22)29-13-19(26(32)28-27(29)33)9-5-15-4-6-18-8-7-16-2-1-3-17-10-11-20(15)25(18)24(16)17/h1-4,6-8,10-11,13,21-23,30-31H,12,14H2,(H,28,32,33)/t21-,22+,23+/m0/s1 |
| InChIKey | InChI | 1.03 | SBUWMUFDYOCKMX-YTFSRNRJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C#Cc3ccc4ccc5cccc6ccc3c4c56)C(=O)NC2=O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](C[CH]1O)N2C=C(C#Cc3ccc4ccc5cccc6ccc3c4c56)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#CC5=CN(C(=O)NC5=O)[C@H]6C[C@@H]([C@H](O6)CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#CC5=CN(C(=O)NC5=O)C6CC(C(O6)CO)O |
